Protein sequence
Chain A:
SVIAGVFGALPPXRXSQRELTDSFVSIPDFEGXEDIVRQLHASAKVNSRHLVLPLEKXPKLTDFGEANKIFIEKAVDLGVQALAGALDESGLRPEDLDVLITATVTGLAVPSLDARIAGRLGLRADVRRVPLFGLGCVAGAAGVARLHDXLRGAPDGVAALVSVELCSLTXPGXKPTLPGLVGSALFADGAAAVVAAGVKRAQDIGADGPDILDSRSHLXPDSLRTMGXDVGSAGFELVLSRDLAAVVEQXLGNDVTTFLASHGLSTTDVGAWVTHPGGPKIINAITETLDLSPQALELTWRSLGEIGNLSSASVLHVLRDTIAKPPPSGSPGLMIAMGPGFCSELVLLRWH

Chain B:
SVIAGVFGALPPXRXSQRELTDSFVSIPDFEGXEDIVRQLHASAKVNSRHLVLPLEKXPKLTDFGEANKIFIEKAVDLGVQALAGALDESGLRPEDLDVLITATVTGLAVPSLDARIAGRLGLRADVRRVPLFGLGCVAGAAGVARLHDXLRGAPDGVAALVSVELCSLTXPGXKPTLPGLVGSALFADGAAAVVAAGVKRAQDIGADGPDILDSRSHLXPDSLRTMGXDVGSAGFELVLSRDLAAVVEQXLGNDVTTFLASHGLSTTDVGAWVTHPGGPKIINAITETLDLSPQALELTWRSLGEIGNLSSASVLHVLRDTIAKPPPSGSPGLMIAMGPGFCSELVLLRWH

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
  Con.-52.8357-42.8357-4.06429-22.4705-0.289968-9.3197-18.2176-4.06429
111-hexadecenoic_acid-82.236-56.236-4.56867-31.3789-0.324541-12.9957-21.4581-4.56867
26-hydroxy-1_7-diphenyl-4-en-3-heptanone-80.0355-64.0355-3.81121-29.0097-0.285484-12.2288-23.2103-3.81121
3[E]-2-tridecen-1-ol-79.3653-57.3653-5.66895-32.9297-0.400152-13.6091-23.8016-5.29102
4butyl_caprylate-79.0429-59.0429-5.64592-32.7959-0.394599-13.5091-24.4977-5.64592
54-tridecanone-79.0179-59.0179-5.64414-32.7856-0.398401-13.5495-24.4873-5.64414
6trans-sulfurous_acid_allyl_ester_3-allylsufanyl-allyl_ester-78.9486-60.9486-5.63919-32.7568-0.336924-12.8058-25.2884-5.63919
79-cyclopropyl-nonanoate-78.6552-58.6552-5.24368-31.8931-0.370453-13.1845-23.7835-5.24368
8(5S)-7-(4-hydroxy-phenyl)-5-methoxy-1-phenylheptan-3-one-77.9068-57.9068-3.38725-27.3947-0.249388-11.4818-20.362-3.24612
9trans-sulfuric_acid_allyl_ester_3-allylsulfanyl-allyl_ester-77.599-59.599-5.17327-31.4649-0.309997-12.3128-24.1662-5.17327
105_7-Diethyl-5_6-decadien-3-yne-77.3703-65.3703-5.52645-32.102-0.406536-13.4508-27.123-5.52645
111-dodecanol-76.7341-54.7341-5.90262-32.6343-0.411823-13.4347-23.2779-5.48101
12Tetradecane-76.4533-54.4533-5.46095-31.7215-0.385388-13.1088-22.5934-5.46095
13nonyl_acetate-76.0457-58.0457-5.84967-32.3415-0.40822-13.3152-24.6863-5.84967
144-(4-hydroxybenzyl)-3-(3-hydroxy-phenethyl)furan-2(5H)-one-75.8371-61.8371-3.29727-26.6669-0.244373-11.2014-21.744-3.15988
151-hexadecyne-75.6012-49.6012-4.72507-30.0023-0.339934-12.4782-19.6842-4.72507
162-dodecanone-75.5863-57.5863-5.81433-32.1461-0.4101-13.2819-24.4909-5.81433
17methyl_undecanoate-75.2022-55.2022-5.37158-31.2024-0.375425-12.8527-22.9041-5.37158
18(E)-2-Tetradecene-75.1483-55.1483-5.36773-31.18-0.382699-12.929-22.8818-5.36773
19methyl_linolenate-74.7066-46.7066-3.55746-27.0782-0.255454-11.255-16.9293-3.55746
20methyl_tridecanoate-74.704-50.704-4.669-29.6463-0.327127-12.2218-20.1219-4.669
21Ajoene-74.5818-58.5818-5.73706-31.7189-0.318206-12.0965-24.9143-5.73706
22(E)-7_11-dimethyl-3-methylene-1_6_10-dodecatriene-74.4455-60.4455-4.96304-30.1862-0.364319-12.6392-24.5095-4.96304
23Tridecane-74.3549-54.3549-5.71961-31.6224-0.403327-13.0645-23.1166-5.71961
243-acetoxy-3-dihydrodemethoxy-[6]-shogaol-74.1722-52.1722-3.53201-26.8845-0.255425-11.2008-18.9103-3.37146
251-(3_4-methylenedioxyphenyl)-decane-74.0301-56.0301-3.89632-27.7432-0.282151-11.5638-20.9976-3.89632
266-(4-hydroxyphenyl)-4-hydroxyhexan-2-one-73.6509-59.6509-4.91006-29.864-0.353669-12.4256-24.1872-4.60318
27benzyl_isovalerate-73.2464-63.2464-5.23189-30.3909-0.381-12.6911-26.2418-5.23189
28(1E)-1-octenyl_acetate-73.1679-59.1679-6.09733-31.959-0.429783-13.2017-25.844-6.09733
292-tetradecenoic_acid-73.1169-51.1169-4.5698-29.0164-0.324474-12.0154-20.2857-4.5698
30methyl_laurate-73.0766-51.0766-4.87177-29.6311-0.340941-12.2108-20.7106-4.87177
31pentadecanoic_acid-72.5798-46.5798-4.2694-28.2271-0.300685-11.6568-18.1154-4.2694
322-dodecenoic_acid-72.4384-54.4384-5.17417-30.0556-0.367171-12.4433-22.5872-5.17417
33tetradecyl-oxirane-72.331-46.331-4.25476-28.1303-0.300858-11.6324-18.0186-4.25476
34dodecene-72.0818-54.0818-6.00681-31.4846-0.428263-13.0553-23.6224-6.00681
351-dodecyne-71.998-53.998-5.99983-31.448-0.432951-13.0926-23.5858-5.99983
364_8-dimethyl-tridecane-71.9154-51.9154-4.79436-29.1603-0.338575-12.0531-21.0507-4.79436
372_6-dimethyl-2_7-octadiene-1_6-diol-71.861-57.861-5.98842-31.3882-0.422106-12.9659-25.2731-5.13293
388-hydroxy-1-methoxy-(Z)-9-heptadecene-4_6-diyn-3-one-71.6786-45.6786-3.41326-25.9806-0.246837-10.8242-16.5567-3.25812
39(s)-trans-nerolidol-71.493-55.493-4.46831-28.372-0.321522-11.8008-22.0224-4.46831
40Tridecanol-71.2659-47.2659-5.09042-29.5692-0.3557-12.1791-19.6113-5.09042
41dodecanal-71.1119-51.1119-5.47015-30.2432-0.385824-12.4956-21.7374-5.47015
42(E)-5-octadecene-71.0753-43.0753-3.94863-27.1203-0.281522-11.2456-16.4363-3.94863
43(E)-9-methyl-2-undecene-71.0435-57.0435-5.92029-31.0311-0.422094-12.8673-24.916-5.92029
441-pentadecanol-70.5753-42.5753-4.41096-28.0078-0.308991-11.5456-16.896-4.41096
45hexahydrofarnesyl_acetone-70.5296-52.5296-3.71208-26.4314-0.268766-11.0164-19.6858-3.71208
46benzyl_benzoate-70.499-62.499-4.40619-27.9775-0.332173-11.8189-24.8027-4.40619
47(7-hydroxyheptyl)_octanedioate-70.4893-38.4893-3.52446-25.9685-0.245295-10.6818-14.1796-3.52446
48phellodenol-A-70.4532-62.4532-4.69688-28.5674-0.341691-11.9255-25.3235-4.1443
492-tridecanone-70.3283-50.3283-5.02345-29.1801-0.354588-12.0595-20.8819-5.02345
50(Z)-lanceol-70.2204-58.2204-4.38877-27.867-0.318688-11.626-23.1048-4.38877
51Pentadecane-70.1826-46.1826-4.67884-28.4577-0.330418-11.7627-18.7261-4.67884
522-tridecenoic_acid-70.1786-50.1786-4.67857-28.456-0.332106-11.7823-20.3464-4.67857
532-methyl-decane-70.1399-56.1399-6.37635-31.538-0.448746-13.021-25.243-6.37635
542-Octenal_2-butyl-70.0428-54.0428-5.38791-29.7885-0.384226-12.353-22.9839-5.38791
55undecanoic_acid-70.0128-52.0128-5.3856-29.7758-0.37788-12.2811-22.1206-5.3856
562-pentadecenoic_acid-69.9087-45.9087-4.11228-27.1883-0.292058-11.2593-17.8544-4.11228
57(Z)-3-hexenyl_tiglate-69.7404-57.7404-5.36464-29.6599-0.382655-12.3006-24.5564-5.36464
585-trihydroxybibenzyl-69.7236-57.7236-4.10139-27.1163-0.302814-11.3757-22.4493-3.66966
59Hotrienol-69.6104-59.6104-6.32822-31.2999-0.457277-13.0369-26.8035-5.80086
60methyl_myristate-69.5472-43.5472-4.09101-27.0477-0.286923-11.1543-16.936-4.09101
613_5-dihydroxy-4-methylbibenzyl-69.4513-59.4513-4.08537-27.0104-0.30424-11.3639-23.1213-3.85841
62Ethyl_cinnamate-69.4411-61.4411-5.34162-29.5326-0.39409-12.3863-26.1303-5.34162
633_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-decadiene-69.3785-53.3785-3.46893-25.5593-0.252887-10.6772-19.6648-3.46893
64decyl_acetate-69.29-49.29-4.94928-28.7493-0.34591-11.8423-20.4511-4.94928
65pellitorin-69.2778-53.2778-4.32986-27.4929-0.310176-11.4182-21.1433-4.32986
661-(2_4-dihydroxyphenyl)-2-hydroxy-3-(4-hydroxyphenyl)1-propanone-69.2201-53.2201-3.46101-25.5009-0.252387-10.6539-19.6065-3.14637
67decanoyl_acetaldehyde-69.1749-49.1749-4.94107-28.7016-0.348847-11.8625-20.4033-4.94107
68methyl_citronellate-69.13-57.13-5.31769-29.4003-0.375156-12.1483-24.2968-5.31769
69beta-santaldiol-68.9307-54.9307-4.05475-26.8079-0.291657-11.1489-21.3632-3.62793
70methyl_jasmonate-68.929-58.929-4.59527-27.9493-0.327821-11.5917-23.8945-4.59527
71[4]-gingerdiol-68.8991-46.8991-3.62627-25.8204-0.256759-10.682-17.5757-3.44495
72Myrtenyl_acetate-68.805-62.805-4.91464-28.5481-0.354183-11.8802-26.0586-4.91464
73trans-beta-santalol-68.789-58.789-4.29932-27.299-0.312192-11.389-23.3304-4.04641
742-undecenoic_acid-68.7553-52.7553-5.28887-29.241-0.375175-12.1045-22.4363-5.28887
75[E_E]-1_3_5-Undecatriene-68.705-56.705-6.24591-30.8928-0.457259-12.9235-25.4971-6.24591
765_7-Dihydroxy-2-propylchromone-68.6528-60.6528-4.2908-27.2449-0.311752-11.3686-24.0701-3.81405
77octanol_acetate-68.6523-52.6523-5.72102-29.9866-0.398539-12.3384-22.998-5.72102
78geranylacetone-68.608-56.608-4.90057-28.4664-0.353093-11.8453-23.4874-4.90057
793-Methylpentyl-benzene-68.5303-60.5303-5.71086-29.9334-0.422339-12.5644-26.4391-5.71086
80benzyl_salicylate-68.5223-58.5223-4.03072-26.6491-0.300226-11.2125-22.76-3.80679
81nerol_acetate-68.4927-56.4927-4.89233-28.4185-0.348954-11.7856-23.4396-4.89233
82Benzyl_tiglate-68.4663-60.4663-4.89045-28.4076-0.35991-11.9046-25.0883-4.89045
8310-hydroxy-(8E)-octadecenoic_acid-68.4657-36.4657-3.26027-24.8161-0.23018-10.2566-13.2174-3.26027
84tetrahydrobisdemethoxycurcumin-68.4142-48.4142-2.97453-24.0567-0.219031-10.0832-17.0241-2.85059
852-decanol-68.2732-52.2732-6.20665-30.6986-0.431355-12.6215-23.5043-5.68943
86undecanal-68.1923-50.1923-5.68269-29.7857-0.400458-12.303-21.9235-5.68269
87tridecanal-68.1921-46.1921-4.87086-28.2938-0.343818-11.6932-19.1657-4.87086
88tetradecanol-68.0738-42.0738-4.53825-27.6026-0.317538-11.3741-17.0601-4.53825
89(3S)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-68.0613-48.0613-3.09369-24.2899-0.228114-10.1855-17.1522-2.83589
90Chalcone-67.9621-61.9621-4.24763-26.9708-0.326355-11.4659-24.5897-4.24763
91(4E)-1_7-diphenylhept-4-en-3-one-67.8641-53.8641-3.3932-25.0013-0.256721-10.5742-19.8437-3.3932
922-nonyl-4(1H)-quinolone-67.8603-51.8603-3.39301-24.9999-0.250047-10.4814-19.1055-3.39301
931_7-diphenyl-3_5-heptadione-67.7709-51.7709-3.22719-24.5643-0.241737-10.3548-18.7649-3.22719
943-methylene-undecane-67.6441-51.6441-5.63701-29.5463-0.401897-12.2516-22.5577-5.63701
95undecane-67.6327-51.6327-6.14843-30.4107-0.432706-12.5555-23.2164-6.14843
96hexadecanal-67.6116-39.6116-3.97715-26.2949-0.281228-10.8734-15.4054-3.97715
97beta-sinensal-67.6001-51.6001-4.22501-26.8271-0.309629-11.2265-20.4775-4.22501
984-Methyl-1-phenyl-1-penten-3-one-67.5818-61.5818-5.1986-28.7419-0.387884-12.1-26.1901-5.1986
991_7-diphenyl-5-methoxy-3-heptanone-67.5522-49.5522-3.07055-24.1082-0.227915-10.1317-17.6843-3.07055
100diethylene_glycol_monobenzoate-67.5448-51.5448-4.50299-27.3881-0.321302-11.3597-20.9004-4.50299
1012-hexadecenoic_acid-67.5393-41.5393-3.75218-25.7711-0.266541-10.6731-15.8502-3.75218
102batatasin_IV-67.5337-55.5337-3.75187-25.7689-0.276462-10.8034-21.1901-3.5544
1035-hydroxy-1_7-diphenyl-6-heptene-3-one-67.4846-51.4846-3.21355-24.4605-0.240716-10.3111-18.6611-3.06748
1041_7-Diphenyl-5-hydroxy-4__6-heptadien-3-one-67.4792-53.4792-3.2133-24.4585-0.24244-10.3351-19.3841-3.06724
105(Z)-3-hexenyl_isobutyrate-67.3244-55.3244-5.61036-29.4066-0.395458-12.1474-24.1651-5.61036
1062_6-Octadien-1-ol_3_7-dimethyl_acetate-67.3129-55.3129-4.80807-27.929-0.342944-11.5826-22.9501-4.80807
1075-(4-hydroxy-3-methoxyphenyl)-pent-2-en-1-al-67.2917-55.2917-4.48611-27.2854-0.326291-11.3896-22.4197-4.20573
108tridecanoic_acid-67.2844-45.2844-4.48563-27.2825-0.315401-11.2607-18.3619-4.48563
109(Z)-7-hydroxynuciferol-67.2682-53.2682-3.95695-26.1613-0.287071-10.9111-20.7166-3.73712
1101-(1_5-Dimethyl-4-hexenyl)-4-methyl-benzene-67.2447-59.2447-4.48298-27.2664-0.332358-11.4545-24.0226-4.48298
111Ethyl_octanoate-67.0987-51.0987-5.59156-29.3081-0.38952-12.0592-22.3194-5.59156
112methyl_3-hydroxy-benzoate-67.0952-61.0952-6.09956-30.169-0.440998-12.5682-27.4711-5.59126
113(Z)-alpha-bisabolene-67.082-61.082-4.47213-27.2004-0.328283-11.389-24.7675-4.47213
114tetradecanal-67.0798-43.0798-4.47199-27.1995-0.315872-11.2434-17.468-4.47199
1159_12-Octadecadienoic_acid__methyl_ester-67.0577-37.0577-3.19322-24.3057-0.22773-10.0795-13.4319-3.19322
1163_7-Dimethyl-1_5-octadiene-3_7-diol-66.9436-54.9436-5.57863-29.2403-0.393221-12.0786-23.9988-5.14951
117dictagymnin-66.8927-56.8927-4.45951-27.1236-0.330687-11.3953-23.0688-4.45951
1183-(4-hydroxy-3-methoxy-phenyl)propionic_acid_methyl_ester-66.8795-54.8795-4.45864-27.1183-0.318138-11.2478-22.2526-4.17997
1192-undecanol-66.8739-48.8739-5.57283-29.2099-0.388121-12.0178-21.3476-5.14415
120Butyl_hydroxy_toluene-66.862-58.862-5.57183-29.2047-0.407104-12.2092-25.7103-5.14323
121Dodecane-66.8515-48.8515-5.57096-29.2001-0.392487-12.0601-21.3379-5.57096
1221-Phenyl-1-pentanone-66.8295-58.8295-5.56912-29.1905-0.411963-12.2536-25.6961-5.56912
1231-decanol-66.8089-48.8089-6.07353-30.0402-0.422104-12.3508-21.9466-5.5674
124(Z)-7_11-dimethyl-3-methylene-1_6_10-dodecatriene-66.7509-52.7509-4.45006-27.0661-0.326663-11.3328-21.3894-4.45006
125alpha-sinensal-66.5651-52.5651-4.16032-26.4164-0.304889-11.0547-20.8605-4.16032
126(4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one-66.5533-50.5533-3.1692-24.1229-0.237394-10.1688-18.3235-3.1692
127(+)-14alpha-hydroxymatrine-66.5075-64.5075-3.5004-24.9241-0.251578-10.3627-24.1746-3.5004
1283_7-Dimethyl-2_6-octadien-1-ol-66.4359-56.4359-6.03962-29.8725-0.430719-12.388-25.3761-5.53632
1291-(3_5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-ethane-1_2-diol-66.4248-50.4248-3.49604-24.8931-0.253286-10.3774-18.897-3.01931
130(2S_7S)-(2)-Octane-1_2_7_8-tetrol-66.4238-44.4238-5.53532-29.0133-0.372699-11.8033-19.4039-4.74456
1313_5-dihydroxy_bibenzyl-66.4182-56.4182-4.15114-26.3581-0.310001-11.0997-22.3896-3.6899
132Pentadecanal-66.3543-40.3543-4.14714-26.3327-0.293097-10.8872-16.0146-4.14714
133(6R)-dehydroxysipanolinolide-66.2403-54.2403-3.68002-25.2754-0.266765-10.5388-20.6966-3.68002
1346-hydroxy-2-(2-phenylethyl)chromone-66.1039-58.1039-3.3052-24.3529-0.248248-10.275-21.4057-3.14781
135Benzyl_acetate-66.0951-60.0951-6.00864-29.7193-0.440135-12.4349-27.0214-6.00864
136methyl_2-undecenoate-66.0833-48.0833-4.72024-27.4189-0.333256-11.3324-19.9504-4.72024
137(+)-citronellol-66.0724-54.0724-6.00658-29.7091-0.422836-12.267-24.3133-5.50603
1382-pentadecanone-66.0431-42.0431-4.12769-26.2092-0.291723-10.8362-16.6848-4.12769
1391-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-cyclohexene-66.0326-58.0326-4.40217-26.7749-0.323148-11.2109-23.5311-4.40217
140cinnamyl_acetate-65.9038-57.9038-5.06952-28.0282-0.374016-11.7554-24.6259-5.06952
141nonanal-65.6537-51.6537-6.56537-30.4738-0.46159-12.5774-23.9755-6.56537
142artepillin_c-65.6309-51.6309-2.98322-23.4225-0.219227-9.81078-18.4262-2.98322
143farnesol-65.6267-49.6267-4.10167-26.044-0.29514-10.8325-19.6944-3.8604
1442_6-Dimethyl-6-(4-methyl-3-pentenyl)-bicyclo[3.1.1]hept-2-ene-65.5509-59.5509-4.37006-26.5796-0.32079-11.1291-24.1467-4.37006
1452_6-nonadienol-65.5464-53.5464-6.55464-30.424-0.467461-12.6168-24.8541-5.95877
146hexyl_acetate-65.5195-53.5195-6.55195-30.4115-0.45434-12.4942-24.8416-6.55195
147(E_E)-2_4-decadienal-65.4436-53.4436-5.94942-29.4264-0.429905-12.2566-24.0306-5.94942
148linalool_oxide-65.4408-55.4408-5.4534-28.5839-0.384394-11.8075-24.216-5.03391
1495-(2-methylpropyl)-nonane-65.3628-49.3628-5.02791-27.7982-0.354551-11.4845-20.9935-5.02791
1503_7-dimethyloct-3(10)-ene-1_2_6_7-tetrol-65.3486-45.3486-4.66775-27.114-0.319928-11.0962-18.8157-4.66775
151decanone-65.3472-51.3472-5.94065-29.383-0.418195-12.1323-23.088-5.94065
1522-decen-1-ol-65.3226-49.3226-5.93842-29.3719-0.418038-12.1278-22.1776-5.44355
1535(S)-acetoxy-7-(4-dihydroxyphenyl)-1-phenyl-3-heptanone-65.3065-43.3065-2.61226-22.3345-0.191851-9.35318-14.8106-2.51179
154Homoisoflavon-65.2721-61.2721-3.83953-25.385-0.291019-10.743-23.8294-3.83953
155trans-1-Phenyl-1-pentene-65.2528-59.2528-5.93207-29.3405-0.446258-12.3859-26.6427-5.93207
1568-oxogeraniol-65.211-53.211-5.43425-28.4835-0.387635-11.8129-23.2421-5.43425
157cis-4-hexadecenoic_acid-65.1404-39.1404-3.61891-24.8557-0.257074-10.294-14.9349-3.61891
158Hexadecane-65.0852-39.0852-4.06783-25.8291-0.287439-10.6783-15.511-4.06783
159flavanone-65.0795-63.0795-3.8282-25.3101-0.290215-10.712-24.5323-3.8282
1603-methylpentadecane-65.0784-41.0784-4.0674-25.8264-0.287408-10.6772-16.302-4.0674
1612_6-dimethyl-3_5_7-octatriene-2-ol-65.0666-57.0666-5.91515-29.2568-0.427429-12.186-25.6597-5.91515
1621-hexadecene-65.0283-39.0283-4.06427-25.8065-0.289767-10.7008-15.4884-4.06427
163(E_Z)-2_4-Decadienal-65.0167-53.0167-5.91061-29.2344-0.427101-12.1766-23.8387-5.91061
164gamma-curcumene-64.9503-56.9503-4.33002-26.3361-0.317851-11.0271-23.0922-4.33002
1652-Undecanone-64.9396-48.9396-5.41163-28.365-0.381356-11.7161-21.3763-5.41163
166(Z)-2beta-hydroxy-14-hydro-beta-santalol-64.914-52.914-3.81847-25.2458-0.272338-10.4696-20.5788-3.81847
167phellodenol-C-64.8623-54.8623-3.60346-24.7496-0.265527-10.376-20.9339-3.41381
168decane-64.8387-50.8387-6.48387-30.0954-0.455725-12.4201-23.5972-6.48387
169alpha-myrcene-64.7992-54.7992-6.47992-30.0771-0.475667-12.5935-25.4355-6.47992
1703-(3-hydroxyphenethyl)furan-2(5H)-one-64.7462-56.7462-4.31641-26.2533-0.317048-10.9947-23.0095-4.04664
171beta-cymene-64.7011-62.7011-6.47011-30.0316-0.482082-12.6371-29.1033-6.47011
1729-octadecenoic_acid-64.6582-34.6582-3.23291-23.8203-0.229737-9.86642-12.7682-3.23291
173capillin-64.6368-60.6368-4.97206-27.4894-0.384322-11.7099-25.7882-4.97206
1742-hydroxychalcone-64.6264-56.6264-3.80155-25.1339-0.288194-10.6374-22.0226-3.80155
175curcumadionol-64.6089-54.6089-3.58938-24.6529-0.260195-10.2792-20.8372-3.40047
176capric_aldehyde-64.5707-48.5707-5.87006-29.0338-0.413226-11.9882-21.8395-5.87006
1777-(4_5-dihydroxy-3-methoxyphenyl)-1-phenyl-4-heptene-3-one-64.5407-44.5407-2.68919-22.375-0.19775-9.37405-15.4414-2.58163
178lobetyol-64.5275-44.5275-3.79573-25.0954-0.275424-10.4672-17.3172-3.22637
1791-decen-3-one-64.5051-50.5051-5.8641-29.0043-0.418202-12.0279-22.7093-5.8641
1802-Nonen-1-ol-64.4318-50.4318-6.44318-29.9066-0.452999-12.3433-23.4084-5.85744
181neryl_acetate-64.2796-52.2796-4.5914-26.6705-0.330817-11.098-21.6915-4.5914
182[E]4-Hexadecen-6-yne-64.278-42.278-4.01737-25.5087-0.291664-10.6415-16.778-4.01737
1832-propenyl_phenoxyacetate-64.2726-52.2726-4.5909-26.6675-0.334394-11.137-21.6886-4.5909
184palmitoleic_acid-64.2648-38.2648-3.57027-24.5216-0.253618-10.1557-14.6008-3.57027
185flavon-64.2418-62.2418-3.77893-24.9843-0.289078-10.606-24.2065-3.77893
186[4]-isogingerol-64.1481-44.1481-3.37622-24.0399-0.240863-9.9704-16.5448-3.37622
1874-allyl-2-(3-methylbut-2-en-1-yl)phenol-64.1222-54.1222-4.27481-26.0003-0.316991-10.9233-21.9455-4.27481
1881-methyl-2-nonyl-4(1H)-quinolone-64.1201-48.1201-3.05334-23.241-0.224655-9.73872-17.4416-3.05334
1892-Nonanone-64.1001-52.1001-6.41001-29.7526-0.450667-12.2798-24.1827-6.41001
1902-(2-phenylethyl)chromone-64.0279-58.0279-3.36989-23.9949-0.255823-10.16-21.7463-3.36989
191[S]-3_7-dimethyl-1-octanol-64.0053-50.0053-5.81866-28.7796-0.40439-11.8325-22.4846-5.81866
1922(3H)-Furanone_dihydro-5-pentyl-64.0051-56.0051-5.81864-28.7795-0.409717-11.8842-25.1824-5.81864
1933-Methyl-tridecane-63.921-43.921-4.56578-26.5217-0.322215-10.96-18.2234-4.56578
1942-Nonanol-63.8528-49.8528-6.38528-29.6378-0.442654-12.1752-23.1396-5.8048
195(R)-3_7-dimethyl-_6-octenal-63.8449-53.8449-5.80408-28.7075-0.413922-11.9048-24.2111-5.80408
1963-O-methylbatatasin_III-63.7764-51.7764-3.35665-23.9006-0.246904-10.0142-19.4035-3.35665
197neral-63.7747-55.7747-5.7977-28.6759-0.418942-11.944-25.0788-5.7977
198heptyl_acetate-63.7724-49.7724-5.79749-28.6749-0.403026-11.7905-22.3799-5.79749
199panaxynol-63.7506-39.7506-3.5417-24.3254-0.258751-10.1691-15.1677-3.3553
2002_6-dimethyl-1_5_7-octatrien-3-ol-63.6895-53.6895-5.78996-28.6376-0.418383-11.9281-24.1412-5.30746

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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