Protein sequence
Chain A:
AHHPVRDVIVIGSGPAGXTAALXAARAQLAPLVFEGTSFGGALMTTTDVENXPGFRNGITGPELMDEMREQALRFGADLRMEDVESVSLHGPLKSVVTADGQTHRARAVILAMGAAARXLQVPGEQELLGRGVSSCATCDGFFFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGDTTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGXVLVQGRTTSTSLPGVFAAGDLVDRTXRQAVTAAGSGCAAAIDAERWLAEHAATG

Docking Ligand Ranking
De NovoRankLigand NameSCORESCORE
RB_PEN
SCORE
NORM_HEVATOMS
SCORE
NORM_CRT_HEVATOMS
SCORE
NORM_WEIGHT
SCORE
NORM_CRT_WEIGHT
SCORE
RB_PEN_NORM_CRT_HEVATOMS
SCORE
NORM_CONTACT
1officinaruminane_B-96.9407-76.9407-3.23136-31.1984-0.242002-13.1505-24.7618-3.23136
2dichotomine_D-85.5386-67.5386-3.56411-29.6546-0.260503-12.3988-23.4143-3.42154
31-O-caffeoylglycerol-85.1722-65.1722-4.73179-32.4993-0.335018-13.4448-24.8678-4.48275
41-methyl-2-((4Z_7Z)-trideca-4_7-dienyl)quinolin-4(1H)-one-84.1258-64.1258-3.36503-28.7706-0.249271-12.083-21.9307-3.36503
5(5S)-5-hydroxy-7-(3__4-dihydroxyphenyl)-l-phenyl-3-heptanone-83.6059-61.6059-3.63504-29.3987-0.265951-12.2958-21.6627-3.34423
6panaxynol-82.6434-58.6434-4.5913-31.5343-0.335433-13.1828-22.3766-4.34965
7(3S)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-82.5953-62.5953-3.75433-29.4769-0.276826-12.3606-22.3392-3.44147
8melissic_acid-82.3914-26.3914-2.57473-25.9517-0.182374-10.7376-8.31278-2.57473
9octadeca-1_9-dien-4_6-diyn-3_8_18-triol-81.924-51.924-3.90114-29.6942-0.282119-12.3714-18.8204-3.56191
10(2S_6z_)-3_7-dimethyloct-3(10)-ene-1_2_6_7-tetrol_1-O-beta_-D-glucopyranoside-81.4561-49.4561-3.25825-27.8576-0.222315-11.3834-16.9138-2.90915
115-trihydroxybibenzyl-81.4469-69.4469-4.79099-31.6756-0.353729-13.2884-27.0087-4.07234
1210-hydroxy-(8E)-octadecenoic_acid-81.3944-49.3944-3.87593-29.5022-0.273646-12.1934-17.9035-3.69975
134-phenethyl-1_7-diphenyl_-1-heptene-3__5-dione-81.223-61.223-2.80079-26.4371-0.21236-11.1895-19.9273-2.80079
14sodium_(E)-7-hydroxy-1_7-bis(4-hydroxyphenyl)hept-5-ene-3S-sulfonate-81.0625-57.0625-3.00232-27.0208-0.20245-10.9981-19.0208-3.00232
151_7-diphenyl-5-heptene-3-one-80.9808-66.9808-4.04904-29.8336-0.30634-12.618-24.6759-4.04904
16demethoxy-[6]-shogaol-80.929-60.929-4.25942-30.3286-0.310833-12.6739-22.8335-4.25942
172-octylcyclopropene-1-octanoate-80.8606-48.8606-3.67548-28.8578-0.262119-11.9672-17.4375-3.67548
18Pentacosane-80.7693-36.7693-3.23077-27.6227-0.229025-11.4321-12.5749-3.23077
196-dehydrogingerdione-80.684-60.684-3.8421-29.2447-0.277889-12.1847-21.9955-3.66745
20(3R)-3-hydroxy-12-[(1R_4R_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-80.5206-52.5206-3.5009-28.3138-0.245145-11.6702-18.468-3.22082
21(3R_8S)-falcarindiol-80.455-56.455-4.23447-30.151-0.309012-12.5997-21.1568-3.83119
221_3-cyclopent-2-enyltridec-4-enoic_acid-80.2048-56.2048-4.01024-29.5477-0.289118-12.2977-20.706-4.01024
23glyceryl_monopalmitate-80.1725-40.1725-3.48576-28.1914-0.242584-11.5959-14.126-3.2069
241_7-Diphenyl-5-hydroxy-4__6-heptadien-3-one-80.1718-66.1718-3.8177-29.0591-0.288042-12.2791-23.9846-3.64417
25methyl_3_6-dihydroxy-2-[2-(2-hydroxyphenyl)-ethynyl]benzoate-80.1572-66.1572-3.81701-29.0538-0.281989-12.191-23.9793-3.48509
26oplopandiol-80.1367-56.1367-4.00683-29.5226-0.28997-12.3028-20.6809-4.00683
27denudaquinol-80.0902-60.0902-3.48218-28.1624-0.251541-11.7289-21.1298-3.33709
289-hydroxy-(10E)-octadecenoic_acid-79.9244-47.9244-3.80592-28.9694-0.268704-11.9732-17.3707-3.80592
29(3R)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-79.7127-59.7127-3.6233-28.4481-0.267164-11.9292-21.3104-3.46577
30heptadeca-1-ene-9_10-epoxy-4_6-diyne-3_8-diol-79.6274-55.6274-4.19092-29.8409-0.303484-12.4381-20.8467-3.79178
311_7-Diphenyl4__6-heptadien-3-one-79.5989-67.5989-3.97994-29.3245-0.303426-12.4343-24.9036-3.97994
32flazine-79.5987-71.5987-3.46082-27.9896-0.259045-11.7958-25.1765-3.31661
33[Z_Z]9_12-Octadecadienoic_acid__methyl_ester-79.4655-49.4655-3.78407-28.8031-0.269867-11.9445-17.9293-3.78407
343_5_2-trihydroxy-4-methyl_bibenzyl-79.3791-67.3791-4.40995-30.2888-0.324954-12.6983-25.7099-3.96895
35(5R)-5-hydroxy-1_7-diphenylheptan-3-one-79.3579-61.3579-3.77895-28.7641-0.281046-12.0963-22.2398-3.77895
36batatansin_III-79.3551-67.3551-4.40862-30.2796-0.324856-12.6944-25.7008-3.96776
37lobetyol-79.3493-59.3493-4.66761-30.8598-0.338689-12.8715-23.0816-4.17628
382-phenylethyl-6-D-glucopyranosid-79.3005-61.3005-3.96503-29.2146-0.278933-12.0601-22.5833-3.77621
39methyl_lignoserate-79.265-33.265-2.93574-26.4217-0.207148-10.9181-11.0883-2.93574
40(4E)-1_7-diphenylhept-4-en-3-one-79.1626-65.1626-3.95813-29.1638-0.299462-12.3347-24.0061-3.95813
41(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-79.1513-55.1513-3.44136-27.8323-0.250177-11.6159-19.3931-3.16605
4210-nonadecanone-79.1379-47.1379-3.9569-29.1547-0.28014-12.061-17.3658-3.9569
4311-hydroxy-(9Z)-octadecenoic_acid-78.9893-46.9893-3.7614-28.6305-0.26556-11.8331-17.0318-3.59042
442-Pentadecanone_6_10_14-trimethyl-78.9598-54.9598-4.15578-29.5907-0.294113-12.2398-20.5965-4.15578
45panaxydol_chlorohydrine-78.8451-52.8451-3.94226-29.0468-0.265633-11.8198-19.4683-3.94226
46(Z)-2beta-hydroxy-14-hydro-beta-santalol-78.6342-66.6342-4.62554-30.5817-0.3299-12.6824-25.9148-4.13864
471_7-diphenyl-3_5-heptadione-78.6206-62.6206-3.74384-28.4968-0.280437-12.0126-22.6975-3.74384
48nardostachin-78.6145-58.6145-3.02364-26.5366-0.213362-10.9658-19.7855-3.02364
49Caffeic_acid-78.4589-68.4589-5.60421-32.5537-0.402053-13.5266-28.4045-4.61523
50compound_2-78.4546-68.4546-3.73593-28.4367-0.27793-11.9598-24.8121-3.56612
51batatasin_IV-78.4115-66.4115-4.35619-29.9196-0.320993-12.5435-25.3407-3.92058
52ethyl_gallate-78.3631-66.3631-5.59736-32.5139-0.395434-13.441-27.5349-4.60959
53caffeic_acid_methyl_ester-78.3154-68.3154-5.59396-32.4941-0.403314-13.5242-28.345-4.89471
541-O-Acetylbritannilactone-78.2047-66.2047-3.55476-27.9099-0.255248-11.6005-23.6273-3.40021
55methyl_linolenate-78.13-50.13-3.72048-28.319-0.267161-11.7707-18.1701-3.72048
569-hydroxy-(10E_12E)-octadecadienoic_acid-78.0412-48.0412-3.71625-28.2868-0.264163-11.7176-17.413-3.71625
57[E]4-Hexadecen-6-yne-78.0142-56.0142-4.87589-30.96-0.353992-12.9156-22.2293-4.87589
583_5-dihydroxy_bibenzyl-77.942-67.942-4.87137-30.9313-0.363787-13.0256-26.9628-4.33011
591-2isolated_compounds-77.8782-69.8782-5.99063-33.1208-0.437076-13.8398-29.7185-5.19188
60(7-hydroxyheptyl)_octanedioate-77.8435-45.8435-3.89217-28.6778-0.270886-11.7962-16.8889-3.70683
61octacosanol-77.7007-23.7007-2.67934-25.2906-0.189171-10.4528-7.71428-2.59002
623-(3-hydroxyphenethyl)furan-2(5H)-one-77.6052-69.6052-5.17368-31.4674-0.380016-13.1784-28.2235-4.85033
63(2R_3R)-10(E)-13-sandalnol-13-al-77.5782-67.5782-4.56343-30.171-0.328246-12.5476-26.2819-4.3099
64trans-sulfuric_acid_allyl_ester_3-allylsulfanyl-allyl_ester-77.5382-59.5382-5.16921-31.4402-0.309754-12.3031-24.1416-5.16921
65panaxyol-77.4658-55.4658-4.30366-29.5587-0.317013-12.3908-21.1642-4.07715
663-O-methylbatatasin_III-77.4115-65.4115-4.07429-29.0104-0.299691-12.1552-24.5134-3.87057
67methyl_pentadecanoate-77.2631-49.2631-4.29239-29.4814-0.301319-12.1616-18.7974-4.29239
68geranyl_isovalerate-77.2612-61.2612-4.54478-30.0477-0.32414-12.461-23.8252-4.54478
69trans-sulfurous_acid_allyl_ester_3-allylsufanyl-allyl_ester-77.239-59.239-5.51707-32.0475-0.329628-12.5285-24.5791-5.51707
70falcarinol-77.2282-55.2282-4.29046-29.4681-0.31604-12.3528-21.0735-4.06464
71(E)-5-octadecene-77.1885-49.1885-4.28825-29.4529-0.305736-12.2129-18.7689-4.28825
72benzyl_beta_-D-glucopyranoside-77.1755-61.1755-4.06187-28.922-0.285546-11.9365-22.9259-3.50798
73methyl_stearate-77.1744-43.1744-3.67497-27.9726-0.258546-11.5477-15.649-3.67497
746-hydroxy-1_7-diphenyl-4-en-3-heptanone-77.1292-61.1292-3.67282-27.9562-0.275118-11.7847-22.1569-3.50587
75(Z)-2alpha-hydroxy-albumol-77.1277-65.1277-4.53692-29.9958-0.323579-12.4394-25.3289-4.05935
76(5S)-7-(4-hydroxy-phenyl)-5-methoxy-1-phenylheptan-3-one-77.109-57.109-3.35256-27.1141-0.246834-11.3642-20.0814-3.35256
775(S)-acetoxy-7-(4-dihydroxyphenyl)-1-phenyl-3-heptanone-77.0999-55.0999-3.084-26.3678-0.226497-11.0422-18.8439-3.084
78(7S_8R)-dihydro-3-hydroxy-8-hydroxy-methyl-7-(4-hydroxy-3-methoxy-phenyl)-1-benzofuranpropanol-77.078-57.078-3.08312-26.3603-0.222534-10.9754-19.5204-2.75279
798-hydroxy-1-methoxy-(Z)-9-heptadecene-4_6-diyn-3-one-76.9944-50.9944-3.6664-27.9074-0.265143-11.627-18.4834-3.6664
80dichotomine_C-76.9763-64.9763-3.66554-27.9008-0.268883-11.6795-23.5513-3.49892
81Tetracosane-76.9106-34.9106-3.20461-26.6634-0.227116-11.0342-12.1028-3.20461
82sinapic_acid_ethyl_ester-76.8848-62.8848-4.27138-29.3371-0.304787-12.1682-23.9951-4.27138
833_5-dihydroxy-1_7-diphenylheptane-76.8747-56.8747-3.6607-27.864-0.270322-11.69-20.6148-3.49431
84n-butyl-alpha-d-mannopyranside-76.8406-58.8406-4.80254-30.4942-0.325238-12.4297-23.3509-4.04424
85dichotomide_I-76.7703-64.7703-3.07081-26.2551-0.22623-11.0064-22.1511-2.9527
86oxypeucedaninhydrate-76.7302-62.7302-3.33609-26.9809-0.241052-11.2378-22.0581-3.06921
87cis-8__9-epoxy-heptadeca-1-ene-11__13-diyne-10-ol-76.725-54.725-4.03816-28.7532-0.294686-12.0156-20.5085-3.83625
885-hydroxy-1_7-diphenyl-6-heptene-3-one-76.6768-60.6768-3.65127-27.7923-0.273504-11.7156-21.9929-3.48531
89denudadione_B-76.6357-68.6357-3.06543-26.2091-0.225161-10.9762-23.4731-3.06543
908-acetoxycentellynol-76.6351-54.6351-3.83175-28.2326-0.279337-11.794-20.1277-3.64929
91cis-oleic_acid-76.6236-46.6236-3.83118-28.2284-0.272252-11.6923-17.1763-3.83118
927-acetoxy-8-hydroxy-9-isobutyryloxythymol-76.6046-56.6046-3.48203-27.3389-0.246844-11.3147-20.2012-3.19186
93caffeic_acid_ethyl_ester-76.6042-64.6042-5.10694-31.0615-0.367925-12.9247-26.1957-5.10694
943_3-dihydroxy-4-(4-hydroxybenzyl)-5-methoxybibenzyl-76.6023-58.6023-2.94624-25.8573-0.218616-10.8656-19.7814-2.83712
95rhizobialide-76.5791-50.5791-3.64662-27.7569-0.258333-11.4851-18.3329-3.64662
96shancigusin_C-76.5167-58.5167-3.06067-26.1684-0.227478-11.0023-20.0124-2.83395
97dehydroretrofractamide_C-76.5089-56.5089-3.18787-26.5241-0.230836-11.0554-19.5905-3.06035
98integrifoliolin-76.4356-66.4356-4.77723-30.3335-0.35343-12.734-26.365-4.77723
995-oxooctyl_glucosinolate-76.3819-44.3819-2.72793-25.1539-0.171843-10.0085-14.6157-2.63386
100methyl_2-dodecenoate-76.3292-56.3292-5.08861-30.95-0.359498-12.7946-22.8404-5.08861
1018Z-decaene-4_6-diyne-1-O-beta_-D-glucopyranoside-76.3187-54.3187-3.46903-27.2369-0.245923-11.2725-19.3854-3.17995
1022_6-dimethyl-2_7-octadiene-1_6-diol-76.3119-62.3119-6.35932-33.3323-0.44825-13.769-27.2172-5.45085
103n-butyl-beta-D-fructopyranosid-76.2526-58.2526-4.76579-30.2609-0.322749-12.3346-23.1176-4.0133
104methyl_hexadecanoate-76.2033-46.2033-4.0107-28.5577-0.281773-11.7837-17.315-4.0107
105methylpiperate-76.1431-68.1431-4.47901-29.6129-0.327884-12.3878-26.5016-4.47901
1065-methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone-76.0604-56.0604-3.30697-26.7454-0.243478-11.2097-19.7127-3.30697
107salvianic_acid_C-76.0281-50.0281-2.81586-25.3427-0.201497-10.5214-16.676-2.45252
108isopropyl_beta_-D-apiofranosyl-(1-6)-beta_-Dglucopyranoside-76.0005-52.0005-3.16669-26.3479-0.21448-10.74-18.0276-2.62071
1092-nonyl-4(1H)-quinolone-75.9828-59.9828-3.79914-27.9923-0.279977-11.7359-22.0979-3.61823
1105_8-dihydroxy-2-(2-phenylethyl)-chromone-75.9815-65.9815-3.61816-27.5402-0.269169-11.5828-23.9156-3.4537
1112-pentadecenoic_acid-75.9663-51.9663-4.46861-29.5442-0.317365-12.2349-20.2103-4.46861
112Rutaecarpine-75.8853-75.8853-3.44933-27.0822-0.26412-11.5002-27.0822-3.29936
113(1-propylheptadecyl)-cyclohexane-75.8803-39.8803-2.91847-25.6136-0.208076-10.6209-13.4617-2.91847
1148-hydroxy-(9E)-octadecenoic_acid-75.8609-43.8609-3.61242-27.4965-0.255043-11.3645-15.8978-3.61242
115methoxy-[4]-gingerol-75.8537-55.8537-3.79269-27.9447-0.270566-11.5898-20.5767-3.79269
11613-octadecenoic_acid-75.849-45.849-3.79245-27.943-0.2695-11.5741-16.8909-3.79245
1171_7-diphenyl-5-methoxy-3-heptanone-75.8456-57.8456-3.44753-27.068-0.255896-11.3756-20.6441-3.44753
118artepillin_c-75.7971-61.7971-3.44532-27.0507-0.253186-11.3305-22.0543-3.29553
1192-phenylethyl_beta-D-glucopyranoside-75.7678-57.7678-3.78839-27.9131-0.266507-11.5228-21.2819-3.60799
120trans-caffeic_acid_stearyl_ester-75.7371-31.7371-2.44313-24.1095-0.175065-10.014-10.1029-2.29506
1213_5-dihydroxy-4-methylbibenzyl-75.7328-65.7328-4.45487-29.4533-0.331757-12.3917-25.5642-4.20738
122benzyl_isovalerate-75.7311-65.7311-5.40936-31.4218-0.393924-13.1216-27.2727-5.40936
123(2R_3R)-13-hydroxysandalnol-75.6118-59.6118-4.20066-28.8513-0.297266-11.9337-22.7462-3.78059
124(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-75.5641-53.5641-3.28539-26.5709-0.24037-11.1131-18.8349-3.02256
125(3R)-1_7-Bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-75.5241-55.5241-3.43292-26.9533-0.253126-11.3024-19.8156-3.28366
1262-hydroxychalcone-75.4971-67.4971-4.44101-29.3617-0.336671-12.4267-26.2504-4.19428
127methyl_myristate-75.4309-49.4309-4.43711-29.3359-0.311197-12.0979-19.2242-4.43711
128panaxytriol-75.394-47.394-3.7697-27.7754-0.270833-11.5467-17.4601-3.59019
129Ethyl_linoleate-75.3748-43.3748-3.42613-26.9-0.244336-11.1553-15.4797-3.42613
130PQ-2-75.3596-51.3596-3.76798-27.7627-0.272684-11.5694-18.921-3.76798
1319_17-octadecadienal-75.0694-45.0694-3.95102-28.1327-0.283885-11.6956-16.89-3.95102
1324-(3_4-dihydroxy-5-methoxyphenyl)-2-butanone-74.9902-62.9902-4.99935-30.4071-0.356719-12.6118-25.5413-4.41119
133heneicosanoic_acid-74.8935-36.8935-3.25624-26.3351-0.230061-10.8871-12.973-3.25624
134bakuchiol-74.8842-60.8842-3.94127-28.0633-0.292092-11.7878-22.8167-3.94127
135hexadecanal-74.835-46.835-4.40206-29.1042-0.311273-12.0351-18.2146-4.40206
136piperine-74.8348-68.8348-3.56356-27.1246-0.262273-11.3672-24.9499-3.56356
137salvianolic_acid_G-74.8157-66.8157-2.99263-25.5866-0.220521-10.727-22.8506-2.77095
138kanshone_F-74.7754-66.7754-3.2511-26.2936-0.234818-10.9501-23.4805-3.2511
139(+)-8-hydroxyhexadecanoic_acid-74.7411-44.7411-3.93374-28.0097-0.275383-11.5439-16.767-3.93374
140Ethyl_palmitate-74.7312-42.7312-3.73656-27.5312-0.262705-11.3629-15.7423-3.73656
141gallicin-74.7274-64.7274-5.74826-31.7808-0.40581-13.1349-27.5279-4.67046
142cremastrine-74.6019-60.6019-4.14455-28.466-0.292156-11.759-23.124-3.92642
1431-methyl-2-tridecylquinolin-4(1H)-one-74.5985-50.5985-2.98394-25.5123-0.218431-10.6723-17.3044-2.98394
144lobelanidine-74.5695-58.5695-2.98278-25.5024-0.21967-10.6897-20.0305-2.86806
1451-hexadecanol-74.5586-44.5586-4.3858-28.9967-0.307545-11.9573-17.3293-4.14215
146piperyline-74.5255-68.5255-3.72628-27.4554-0.274692-11.512-25.245-3.72628
147benzyl_beta_-D-apiofuranosyl-(1-6)-beta_-D-glucopyranoside-74.5128-48.5128-2.66117-24.5383-0.185177-10.0929-15.9761-2.25796
148(s)-trans-nerolidol-74.4752-58.4752-4.6547-29.5555-0.334934-12.2931-23.2059-4.38089
149Yakuchinone_A-74.4636-54.4636-3.23755-26.1839-0.238366-10.9743-19.1512-3.23755
150(3R)-3-hydroxy-12-[(1R_4S_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-74.4275-46.4275-3.23598-26.1712-0.226594-10.7871-16.3255-2.9771
1512_3-isopylidene-1-O-ferulic_acid_glyceride-74.3854-54.3854-3.54216-26.9617-0.251039-11.1576-19.7125-3.54216
152caffeic_acid_(CA)-74.3759-66.3759-5.72122-31.6313-0.415169-13.1936-28.229-4.95839
153bis(7-hydroxyheptyl)_hexanedioate-74.3233-28.3233-2.85859-25.0881-0.198458-10.3111-9.56061-2.75271
154(Z)-1-methyl-2-(tridec-8-enyl)quinolin-4(1H)-one-74.2988-52.2988-2.97195-25.4098-0.218845-10.6504-17.8859-2.97195
155atenolol-74.2573-56.2573-3.90828-27.8284-0.278811-11.5415-21.0828-3.53606
1561-methyl-2-nonyl-4(1H)-quinolone-74.2464-58.2464-3.53554-26.9114-0.260134-11.2767-21.112-3.53554
157methyl_heptadecanoate-74.1632-42.1632-3.70816-27.3219-0.260708-11.2766-15.533-3.70816
1588-oxogeraniol-74.1248-62.1248-6.17707-32.377-0.440621-13.4276-27.1355-5.70191
159linolenic_acid-73.9921-47.9921-3.6996-27.2589-0.266723-11.3452-17.6804-3.6996
160progoitrin-73.9797-45.9797-3.08249-25.6473-0.189988-10.1309-15.9403-2.73999
161phellodenol-C-73.973-63.973-4.10961-28.226-0.302823-11.8335-24.4103-3.69865
162(z)-13-octadecenal-73.9409-43.9409-3.89163-27.7098-0.277502-11.4907-16.4671-3.89163
163carthamoside_A2-73.8659-49.8659-3.35754-26.3615-0.236483-10.8867-17.7963-3.21156
164genipin-73.7274-63.7274-4.60796-29.2587-0.328776-12.1354-25.2902-4.09597
165(5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one-73.6372-51.6372-3.06822-25.5286-0.224236-10.6733-17.9016-2.94549
1669_12_15-octadecatrienal-73.5829-47.5829-3.87278-27.5756-0.280401-11.4933-17.832-3.87278
167octadecane-73.5648-43.5648-4.08693-28.0702-0.289075-11.6087-16.6231-4.08693
1683-hydroxygenkwanin-73.5554-63.5554-3.34343-26.2507-0.244976-10.9846-22.6818-3.19806
169gamma-glutamyl-S-trans-1-propenylcysteine-73.5511-53.5511-3.87111-27.5637-0.255104-11.1335-20.0686-3.50243
170oroselol-73.5415-69.5415-4.08564-28.0613-0.301108-11.7651-26.535-4.08564
171methyl_tridecanoate-73.5187-49.5187-4.59492-29.1759-0.321937-12.0279-19.6515-4.59492
172benzyl_salicylate-73.5025-63.5025-4.32367-28.5859-0.322046-12.0275-24.6968-4.08347
1732-hydroxychalcone-73.4905-65.4905-4.32297-28.5813-0.327723-12.0964-25.47-4.0828
174Stephenanthrine-73.4861-67.4861-3.34028-26.2259-0.250505-11.0597-24.0846-3.34028
1756-(4-hydroxyphenyl)-4-hydroxyhexan-2-one-73.4539-59.4539-4.89693-29.7841-0.352723-12.3924-24.1074-4.59087
176lobelanine-73.4407-61.4407-2.93763-25.1164-0.218945-10.5699-21.0124-2.93763
177tetradecanol-73.4082-47.4082-4.89388-29.7656-0.342421-12.2654-19.2231-4.58801
1789_12-Octadecadienoic_acid-73.4009-45.4009-3.67004-27.0411-0.262683-11.2274-16.7258-3.67004
179cnidimol_E-73.3945-59.3945-3.49498-26.6026-0.251112-11.0594-21.5281-3.05811
18013-hydroxy-(9E_11E)-octadecadienoic_acid-73.3543-43.3543-3.49306-26.588-0.248298-11.0139-15.7142-3.33429
181[4]-gingerdiol-73.3535-51.3535-3.86071-27.4897-0.273358-11.3726-19.245-3.49302
182hexadecanoic_acid-73.3138-45.3138-4.07299-27.9745-0.287046-11.5551-17.2905-4.07299
183[4]-gingerol-73.3133-53.3133-3.85859-27.4746-0.275277-11.3949-19.9795-3.85859
184Pentadecanal-73.277-47.277-4.57981-29.08-0.323676-12.0231-18.7619-4.57981
185terbutaline-73.257-59.257-4.57856-29.072-0.325179-12.0395-23.5161-4.06983
186methyl_2-tridecenoate-73.197-51.197-4.57481-29.0482-0.323383-12.0107-20.3175-4.57481
1872-undecyl-4(1H)-quinolone-73.177-53.177-3.32623-26.1156-0.244378-10.938-18.978-3.32623
1883_7-dimethyloct-3(10)-ene-1_2_6_7-tetrol-73.1043-53.1043-5.22173-30.3319-0.357898-12.4131-22.0337-4.56902
189methyl_2-tetradecenoate-73.0721-49.0721-4.29836-28.4186-0.303994-11.7523-19.0847-4.29836
190nonacosane-73.0686-21.0686-2.51961-23.7829-0.178752-9.8455-6.85755-2.51961
191methyl_sinapate-73.0628-61.0628-4.29781-28.4149-0.306688-11.7859-23.748-4.29781
1921-(4-hydroxy-3-methoxyphenyl)-2_4-dehydro-6-decanone-73.0596-55.0596-3.65298-26.9154-0.266305-11.2437-20.2841-3.47903
193baicalein-73.018-65.018-3.6509-26.9001-0.270207-11.2941-23.9529-3.47705
194demethoxy-[6]-gingerol-72.9988-50.9988-3.84204-27.3567-0.276142-11.3742-19.1121-3.64994
1955-dimethoxybibenzy-72.9532-58.9532-3.64766-26.8762-0.265957-11.2279-21.7185-3.47396
196(R)-heraclenol-72.866-60.866-3.31209-26.0046-0.239464-10.8334-21.722-3.16809
197palmitoleic_acid-72.8413-46.8413-4.04674-27.7941-0.287465-11.511-17.8733-4.04674
1983-acetoxy-3-dihydrodemethoxy-[6]-shogaol-72.7966-50.7966-3.4665-26.3859-0.250687-10.9931-18.4117-3.4665
1995-methoxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone-72.7966-52.7966-3.03319-25.2372-0.223017-10.5727-18.3036-3.03319
20010(Z)-sandalnol-72.7552-60.7552-4.27972-28.2953-0.305235-11.7342-23.6284-4.04196

Number of generations (max=50):
Population size per generation(max=40):
Property name Minimal value Maximal value Weight in final score
Molecular weight
XLogp
Number of atoms (H excluded)
Number of h-donors
Number of h-acceptors
Polar solvent accessible surface area
Volume
Area
Molecular Refractivity
Radius of gyration
Length
Moment of inertia Ixx
Moment of inertia Iyy
Number of rotatable bonds
Number of rings
Number of aromatic rings
Lipinski rules
(+ maximal number of atoms)
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