Protein sequence
Chain P:
DSCTLSGKTAGGGLSNCATVTVNNVEVPSGKTLDLTGLPDGATVNFVGQVTFDXDEWVGPLVSISGKNIKVVGKSGXLLDGDGARWWDGKGDSGKKVKPKFMSLKLTGNSDVGGLQIKNTPIQAISVNSCSDTVIXDVTIDNSDGDKDSLGXNTDGFDVGNVNNVTIENCXVXNQDDCIAVNSGTGVXFKNNXCSGGXGASIGSVGLRSNNVVDTVXFENNQIVNSDNGLRIKTIQKATGSVNNVXFLSNTISGIRKFGIVVETDXSSGSTTGTPGSKVPITNFEVDGLTGSVDSSAXRVKILVAGASKWTWK

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.GTR.pdb-44.1283-32.1283-3.39448-18.7673-0.227301-7.621-13.6638-2.59578
1(E)-2-Tetradecene-72.2917-52.2917-5.16369-29.9948-0.368152-12.4375-21.6965-5.16369
2(E)-7_11-dimethyl-3-methylene-1_6_10-dodecatriene-71.6152-57.6152-4.77434-29.0385-0.350467-12.1587-23.3618-4.77434
3demethoxy-[6]-shogaol-70.3037-50.3037-3.7002-26.3468-0.270023-11.01-18.8516-3.7002
4(E)-alpha-bisabolene-70.0102-64.0102-4.66735-28.3878-0.342613-11.8862-25.9549-4.66735
5Tridecane-69.7622-49.7622-5.36632-29.6692-0.378415-12.2575-21.1634-5.36632
6decyl_acetate-69.2834-49.2834-4.94882-28.7466-0.345878-11.8412-20.4484-4.94882
7methyl_laurate-69.2649-47.2649-4.61766-28.0855-0.323157-11.5739-19.165-4.61766
8methyl_2-undecenoate-69.1133-51.1133-4.93666-28.676-0.348536-11.852-21.2076-4.93666
9dodecene-68.7745-50.7745-5.73121-30.04-0.408614-12.4563-22.1778-5.73121
10trans-sulfurous_acid_allyl_ester_3-allylsufanyl-allyl_ester-68.6948-50.6948-4.90677-28.5024-0.293164-11.1426-21.0339-4.90677
11methyl_2-dodecenoate-67.4967-47.4967-4.49978-27.3686-0.317898-11.314-19.259-4.49978
12[E_E]-1_3_5-Undecatriene-67.1849-55.1849-6.10772-30.2093-0.447142-12.6376-24.8136-6.10772
139-cyclopropyl-nonanoate-67.1126-47.1126-4.47417-27.2128-0.316089-11.2497-19.1032-4.47417
14[E]-2-tridecen-1-ol-67.1084-45.1084-4.79345-27.8442-0.338354-11.5073-18.7161-4.47389
152-undecenoic_acid-67.0572-51.0572-5.15825-28.5188-0.365909-11.8056-21.7142-5.15825
161-dodecyne-66.8678-48.8678-5.57231-29.2072-0.402101-12.1597-21.345-5.57231
17benzyl_benzoate-66.8224-58.8224-4.1764-26.5185-0.31485-11.2025-23.3437-4.1764
18dodecanal-66.8102-46.8102-5.13925-28.4138-0.362485-11.7397-19.9079-5.13925
19Dodecane-66.7807-48.7807-5.56506-29.1692-0.392071-12.0473-21.3069-5.56506
20(E)-9-methyl-2-undecene-66.7804-52.7804-5.56504-29.169-0.396766-12.0951-23.054-5.56504
212-undecenoic_acid-66.7626-48.7626-5.13558-28.3935-0.362308-11.7323-20.7382-4.76875
22Tetradecane-66.6965-44.6965-4.76404-27.6733-0.336206-11.4359-18.5452-4.76404
23trans-sulfuric_acid_allyl_ester_3-allylsulfanyl-allyl_ester-66.6689-48.6689-4.44459-27.0329-0.266333-10.5785-19.7343-4.44459
24methyl_undecanoate-66.5893-46.5893-4.75638-27.6288-0.332428-11.3807-19.3305-4.75638
253-methylene-undecane-66.5197-50.5197-5.54331-29.0552-0.395217-12.0479-22.0665-5.54331
26(Z)-gamma-bisabolene-66.2893-60.2893-4.41929-26.879-0.324404-11.2544-24.4461-4.41929
272_6-Octadien-1-ol_3_7-dimethyl_acetate-66.1228-54.1228-4.72306-27.4352-0.33688-11.3778-22.4563-4.72306
28undecanal-66.1117-48.1117-5.50931-28.8769-0.388239-11.9276-21.0147-5.50931
29methyl_myristate-66.056-40.056-3.88565-25.6899-0.27252-10.5943-15.5782-3.88565
30heptyl_acetate-66.0382-52.0382-6.00348-29.6937-0.417346-12.2094-23.3987-6.00348
31nonyl_acetate-65.8095-47.8095-5.06227-27.9882-0.353272-11.5229-20.3329-5.06227
324_8-dimethyl-tridecane-65.8018-45.8018-4.38679-26.6813-0.309793-11.0285-18.5717-4.38679
33(1E)-1-octenyl_acetate-65.734-51.734-5.47783-28.712-0.386117-11.8604-22.5969-5.47783
34octanol_acetate-65.6539-49.6539-5.47116-28.677-0.381133-11.7996-21.6883-5.47116
35dodecanoic_acid-65.5298-43.5298-4.6807-27.1892-0.327139-11.1996-18.0611-4.6807
36(Z)-lanceol-65.4451-53.4451-4.09032-25.9719-0.297016-10.8354-21.2097-4.09032
37(Z)-7_11-dimethyl-3-methylene-1_6_10-dodecatriene-65.3703-51.3703-4.35802-26.5064-0.319907-11.0984-20.8297-4.35802
38Tridecanol-65.3514-41.3514-4.66796-27.1152-0.32618-11.1683-17.1572-4.66796
394-tridecanone-65.3475-45.3475-4.66768-27.1135-0.329476-11.2054-18.8153-4.66768
40alpha-curcumene-65.2953-57.2953-4.35302-26.476-0.31954-11.0857-23.2321-4.35302
41Ajoene-65.2637-49.2637-5.02029-27.756-0.27845-10.5852-20.9514-5.02029
42Benzyl_tiglate-65.1272-57.1272-4.65194-27.0221-0.342357-11.324-23.7028-4.65194
43Homoisoflavon-65.0943-61.0943-3.82907-25.3159-0.290226-10.7137-23.7602-3.82907
44undecane-65.0471-49.0471-5.91338-29.2481-0.416163-12.0755-22.0538-5.91338
45decanone-64.7697-50.7697-5.88815-29.1233-0.4145-12.0251-22.8283-5.88815
46methyl_citronellate-64.7347-52.7347-4.9796-27.5311-0.351304-11.3759-22.4276-4.9796
47(E_E)-_alpha-farnesene-64.7214-52.7214-4.31476-26.2432-0.316731-10.9883-21.3775-4.31476
48alpha-turmerone-64.5962-56.5962-4.03726-25.635-0.29587-10.7277-22.4602-4.03726
49bis(4-hydroxybenzyl)_ether-64.3848-52.3848-3.78734-25.04-0.279628-10.5047-20.373-3.78734
50(Z)-3-hexenyl_tiglate-64.3784-52.3784-4.95219-27.3795-0.353235-11.3548-22.276-4.95219
51geranylacetone-64.3359-52.3359-4.59542-26.6938-0.331106-11.1077-21.7148-4.59542
521-hexadecene-64.2913-38.2913-4.0182-25.514-0.286483-10.5796-15.1959-4.0182
532-undecanol-64.2534-46.2534-5.35445-28.0653-0.372912-11.5469-20.2031-4.94257
54(s)-trans-nerolidol-64.2326-48.2326-4.01453-25.4907-0.28887-10.6024-19.1411-4.01453
55decane-64.2134-50.2134-6.42134-29.8052-0.45133-12.3003-23.307-6.42134
56(4E)-1_7-diphenylhept-4-en-3-one-64.1627-50.1627-3.20813-23.6377-0.242719-9.99745-18.4801-3.20813
57undecanoic_acid-64.1472-44.1472-4.9344-27.2812-0.344348-11.2318-18.7754-4.58194
582-Undecanone-64.13-48.13-5.34417-28.0114-0.376602-11.57-21.0227-5.34417
59lobetyol-64.0201-44.0201-3.76589-24.8981-0.273258-10.3849-17.1199-3.55667
603-Methyl-tridecane-63.9587-43.9587-4.56848-26.5373-0.322405-10.9665-18.2391-4.56848
61beta-sesquiphellandrene-63.8464-55.8464-4.25643-25.8884-0.312449-10.8397-22.6446-4.25643
621-decen-3-one-63.8263-49.8263-5.80239-28.6991-0.413801-11.9014-22.4041-5.80239
63(E_E)-2_4-decadienal-63.7958-51.7958-5.79962-28.6854-0.419081-11.948-23.2897-5.79962
643-Methylpentyl-benzene-63.7643-55.7643-5.31369-27.8516-0.392967-11.6906-24.3573-5.31369
65tetradecanol-63.7605-37.7605-4.2507-25.8536-0.297419-10.6535-15.3111-3.98503
661-decanol-63.5451-45.5451-5.77683-28.5727-0.401483-11.7475-20.4791-5.29543
67Ethyl_octanoate-63.4668-47.4668-5.2889-27.7217-0.368436-11.4065-20.733-5.2889
68gamma-curcumene-63.3999-55.3999-4.22666-25.7074-0.310264-10.7639-22.4636-4.22666
692-dodecanone-63.3883-45.3883-4.87602-26.9584-0.343919-11.1384-19.3032-4.87602
70farnesol-63.3873-47.3873-3.9617-25.1552-0.285069-10.4629-18.8056-3.9617
71Dihydrochalcone-63.3593-55.3593-3.95996-25.1442-0.301335-10.6551-21.9694-3.95996
721-hexadecanol-63.3071-33.3071-3.72395-24.6208-0.261134-10.1529-12.9535-3.51706
731-dodecanol-63.2699-41.2699-4.86692-26.9081-0.339562-11.0774-17.5517-4.51928
746-(4-hydroxyphenyl)-4-hydroxyhexan-2-one-63.1991-49.1991-4.21327-25.626-0.30348-10.6623-19.9493-4.21327
75pentyl_benzene-62.9913-54.9913-5.72649-28.3237-0.424934-11.9022-24.7265-5.72649
762_4-pentadiynyl-benzene-62.8844-58.8844-5.71677-28.2756-0.448617-12.1056-26.477-5.71677
77decanoic_acid_methyl_ester-62.8354-44.8354-4.83349-26.7233-0.337306-11.0021-19.068-4.83349
78benzyl_isovalerate-62.7921-52.7921-4.48515-26.0533-0.32662-10.8797-21.9041-4.48515
79geranyl_isovalerate-62.6738-46.6738-3.6867-24.3745-0.26294-10.1083-18.152-3.6867
80butyl_caprylate-62.6555-42.6555-4.47539-25.9966-0.31279-10.7084-17.6983-4.47539
81citronellyl_acetate-62.5932-48.5932-4.47094-25.9707-0.315656-10.7339-20.162-4.47094
82cinnamyl_acetate-62.542-54.542-4.81092-26.5985-0.354937-11.1557-23.1962-4.81092
83dictagymnin-62.4635-52.4635-4.16424-25.3277-0.308791-10.6408-21.2729-4.16424
84(E)-2-decenal-62.1618-48.1618-5.65107-27.9507-0.40301-11.591-21.6557-5.65107
852_6-nonadienol-62.1319-50.1319-6.21319-28.8391-0.443109-11.9595-23.2692-5.64835
86Pentadecane-61.7037-37.7037-4.11358-25.0196-0.290499-10.3416-15.2881-4.11358
87capric_aldehyde-61.6674-45.6674-5.60613-27.7284-0.394646-11.4491-20.5341-5.60613
882-Nonen-1-ol-61.635-47.635-6.1635-28.6084-0.433335-11.8075-22.1102-5.60318
89pellitorin-61.5914-45.5914-3.84946-24.4425-0.275762-10.1514-18.0929-3.84946
902_6_11-timethyl-dodecane-61.5161-43.5161-4.10107-24.9435-0.289616-10.3102-17.6449-4.10107
912-decen-1-ol-61.4663-45.4663-5.58784-27.638-0.393359-11.4118-20.4437-5.12219
922-methyl-decane-61.44-47.44-5.58545-27.6261-0.393085-11.4059-21.3311-5.58545
93Isodecanal-61.431-47.431-5.58464-27.6221-0.393134-11.4053-21.3271-5.58464
942-tetradecenoic_acid-61.4045-37.4045-3.83778-24.3684-0.271284-10.0757-14.844-3.61203
95decanoyl_acetaldehyde-61.2843-41.2843-4.37745-25.4277-0.309055-10.5094-17.1294-4.37745
96alpha-bergamotene-61.2513-55.2513-4.08342-24.8362-0.299749-10.3991-22.4033-4.08342
972-tridecenoic_acid-61.0291-41.0291-4.0686-24.7461-0.288808-10.2462-16.6365-4.0686
98(Z)-3-hexenyl_isobutyrate-60.9666-48.9666-5.08055-26.6296-0.358113-11.0002-21.3881-5.08055
99(8E)-1_8-hepatadecadiene-4_6-diyene-3_10-diol-60.9575-34.9575-3.20829-22.8442-0.232327-9.52178-13.1005-3.04788
100Pentadecanal-60.9389-34.9389-3.80868-24.1836-0.269177-9.99867-13.8655-3.80868
1012-Phenylethyl_acetate-60.9253-52.9253-5.07711-26.6116-0.371053-11.1261-23.1173-5.07711
102tetradecyl-oxirane-60.7499-34.7499-3.57352-23.6263-0.252687-9.76993-13.5146-3.57352
103Hexadecane-60.7312-34.7312-3.7957-24.1012-0.26821-9.96397-13.7831-3.7957
104tridecanoic_acid-60.7299-38.7299-4.04866-24.6247-0.284676-10.1637-15.7042-4.04866
105Phenethyl_isothiocyanate-60.6614-54.6614-5.51467-27.2761-0.369346-11.0769-24.5782-5.51467
1062-propenyl_phenoxyacetate-60.6491-48.6491-4.33208-25.1641-0.315542-10.5092-20.1852-4.33208
107nonanal-60.6438-46.6438-6.06438-28.1483-0.426366-11.6177-21.6501-6.06438
1081_7-diphenyl-3_5-heptadione-60.6318-44.6318-2.88723-21.9766-0.216272-9.26404-16.1773-2.88723
109hexyl_acetate-60.6236-48.6236-6.06236-28.139-0.42039-11.5605-22.5691-6.06236
110trans-1-Phenyl-1-pentene-60.576-54.576-5.50691-27.2376-0.414274-11.4982-24.5398-5.50691
111beta-sinensal-60.5313-44.5313-3.78321-24.0219-0.277252-10.0526-17.6723-3.78321
1128-oxogeraniol-60.4916-48.4916-5.04097-26.4221-0.359581-10.9579-21.1807-4.6532
113capric_acid-60.4342-44.4342-5.03618-26.3971-0.352897-10.8827-19.4084-5.03618
114alpha-sinensal-60.3989-46.3989-3.77493-23.9693-0.276646-10.0306-18.4134-3.77493
1154-Methyl-1-phenyl-1-penten-3-one-60.37-54.37-4.64385-25.6748-0.346492-10.8088-23.1231-4.64385
116hexahydrofarnesyl_acetone-60.3179-42.3179-3.17463-22.6045-0.229853-9.42137-15.8589-3.17463
117nerol_acetate-60.2622-48.2622-4.30444-25.0036-0.307022-10.3694-20.0246-4.30444
118methyl_2-tetradecenoate-60.1918-36.1918-3.54069-23.4092-0.250409-9.68073-14.0754-3.54069
119integrifoliolin-60.1302-50.1302-3.75814-23.8627-0.278036-10.0176-19.8942-3.75814
120myristic_acid-60.1227-34.1227-3.75767-23.8597-0.263276-9.83625-13.5416-3.53663
121beta-turmerone-60.0975-52.0975-3.7561-23.8497-0.275265-9.98056-20.6749-3.7561
1221-(1_5-Dimethyl-4-hexenyl)-4-methyl-benzene-59.9698-51.9698-3.99799-24.3166-0.296402-10.2152-21.0727-3.99799
123alpha-trans-bergamotol-59.9432-49.9432-3.74645-23.7885-0.272046-9.92447-19.82-3.74645
1241-(3_4-methylenedioxyphenyl)-decane-59.9372-41.9372-3.15459-22.4618-0.228439-9.3624-15.7162-3.15459
1253_5-dihydroxy-4-methylbibenzyl-59.922-49.922-3.52482-23.3043-0.262496-9.80463-19.4152-3.329
1262-tridecanone-59.913-39.913-4.2795-24.8587-0.302075-10.2735-16.5604-4.2795
127Nonadecane-59.9014-27.9014-3.1527-22.4484-0.223088-9.28503-10.4562-3.1527
1283_5-dihydroxy_bibenzyl-59.8748-49.8748-3.74217-23.7613-0.27946-10.0062-19.7928-3.52205
129n-nonane-59.863-47.863-6.65145-28.7791-0.466768-11.8706-23.0101-6.65145
130nonanoic_acid-59.8258-45.8258-5.43871-26.9003-0.380508-11.0844-20.6053-5.43871
1312-Nonanol-59.7819-45.7819-5.97819-27.7483-0.414433-11.3989-21.2501-5.97819
1322-amylfuran-59.7589-51.7589-5.97589-27.7376-0.432402-11.5584-24.0243-5.97589
133panaxyol-59.6852-37.6852-3.31584-22.7742-0.244249-9.54675-14.3796-3.14133
1342-decanol-59.6512-43.6512-5.42284-26.8218-0.376881-11.0276-19.6275-5.42284
135Ethyl_cinnamate-59.6333-51.6333-4.58717-25.3614-0.338429-10.6369-21.9591-4.58717
136cis-Z-alpha-bisabolene_epoxide-59.6142-53.6142-3.72588-23.6579-0.270553-9.87-21.2768-3.72588
1372-Nonanone-59.5965-47.5965-5.95965-27.6623-0.419004-11.417-22.0924-5.95965
1382-(2-phenylethyl)chromone-59.5611-53.5611-3.13479-22.3209-0.237976-9.45118-20.0723-3.13479
139(E_E)-2_4-Nonadienal-59.5424-49.5424-5.95424-27.6371-0.430836-11.5165-22.9955-5.95424
1402-[2-(4-methoxyphenyl)-ethyl]chromone-59.4171-51.4171-2.82938-21.5363-0.211971-9.07889-18.6366-2.82938
14111-hexadecenoic_acid-59.41-31.41-3.30055-22.6691-0.23353-9.37606-11.9851-3.12684
142tetradecanal-59.2591-35.2591-3.95061-24.0284-0.279045-9.93257-14.2969-3.95061
143azelaic_acid-59.1968-39.1968-4.5536-25.1758-0.314512-10.3295-16.67-4.22835
144undecanoic_acid-59.1922-41.1922-4.55325-25.1739-0.319478-10.383-17.5187-4.55325
145alpha-myrcene-59.0237-49.0237-5.90237-27.3964-0.433272-11.4711-22.7548-5.90237
146dodecanoic_acid-58.9896-38.9896-4.21354-24.4756-0.295978-10.0988-16.1773-4.21354
147cyclopentaneundecanoic_acid-58.9114-34.9114-3.27285-22.4789-0.23157-9.29737-13.3212-3.1006
148bis-2-propenyl_tetrasulfide-58.8077-44.8077-5.88077-27.2961-0.279531-9.88779-20.7979-5.88077
149tridecanoic_acid-58.7849-34.7849-3.91899-23.8361-0.274263-9.82274-14.1046-3.67406
1503-(3-hydroxyphenethyl)furan-2(5H)-one-58.7575-50.7575-3.91716-23.825-0.287722-9.97776-20.5811-3.91716
151demethoxy-[6]-gingerol-58.5515-36.5515-3.08166-21.9425-0.221491-9.12313-13.6979-3.08166
1528-nonen-2-one-58.3876-46.3876-5.83876-27.1011-0.416406-11.2388-21.5312-5.83876
153tridecanal-58.3381-36.3381-4.16701-24.2052-0.294135-10.0035-15.0772-4.16701
1541-nonanol-58.3181-42.3181-5.83181-27.0689-0.404285-11.1198-19.6423-5.83181
1552-propenoic_acid__3-phenyl-__methyl_ester-58.3017-52.3017-4.85847-25.4656-0.359488-10.6909-22.8449-4.85847
1562-pentadecanone-58.2487-34.2487-3.64055-23.116-0.257294-9.55728-13.5916-3.64055
157propranolol-58.2201-44.2201-3.06421-21.8183-0.223626-9.11778-16.5717-3.06421
158benzyl_salicylate-58.1987-48.1987-3.42345-22.6341-0.254993-9.52324-18.745-3.42345
1591-hexadecyne-58.1713-32.1713-3.63571-23.0853-0.261562-9.60131-12.7672-3.63571
160(E)-p-coumaryl_alcohol_gamma-O-methyl_ether-58.1689-50.1689-4.84741-25.4076-0.354265-10.6227-21.9133-4.84741
161nonanoic_acid-58.1093-42.1093-5.28266-26.1285-0.367237-10.7435-18.9342-4.84244
162(E_Z)-2_4-Decadienal-58.086-46.086-5.28055-26.118-0.381573-10.8786-20.7223-5.28055
163beta-myrcene-58.0554-50.0554-5.80554-26.9469-0.426163-11.2829-23.2337-5.80554
164n-isobutyl-2E_4E-dodecadienamide-57.9412-37.9412-3.21895-22.1087-0.230472-9.18046-14.4773-3.21895
165azelaic_acid-57.8594-39.8594-4.45072-24.607-0.309061-10.1142-16.9518-4.13281
166capric_acid-57.8259-39.8259-4.81883-25.2578-0.33569-10.3927-17.3956-4.81883
167bis-2-propenyl_pentasulifde-57.6878-41.6878-5.24434-25.939-0.237947-9.25158-18.7447-5.24434
168(Z)-3_7-dimethyl-1_3_6-octatriene-57.6066-51.6066-5.76066-26.7386-0.422869-11.1957-23.9537-5.76066
169(E)-3_7-dimethyl-_2_6-octadienal-57.5863-49.5863-5.23512-25.8934-0.37829-10.785-22.2962-5.23512
1706-hydroxy-2-(2-phenylethyl)chromone-57.5735-49.5735-2.87867-21.2103-0.216212-8.94901-18.263-2.87867
171Octanoic_acid-57.4727-43.4727-5.74727-26.6765-0.39854-10.9597-20.1782-5.22479
172rhapontiynethiophene_A-57.4664-53.4664-4.10475-23.8436-0.240711-9.2635-22.1839-4.10475
1732_7-dimethyl-2_6-octadien-1-ol-57.4342-47.4342-5.22129-25.825-0.37236-10.7095-21.3285-5.22129
174hydroxy-beta-sanshool-57.3237-39.3237-3.01704-21.4824-0.217655-8.94291-14.7368-2.86618
1755-(4-hydroxy-3-methoxyphenyl)-pent-2-en-1-al-57.3071-45.3071-3.82048-23.2369-0.277877-9.69966-18.3711-3.82048
1761_7-diphenyl-5-heptene-3-one-57.2517-43.2517-2.86259-21.0917-0.216576-8.92063-15.9341-2.86259
177propyl_trans-propenyl_tetrasulfide-57.1683-45.1683-5.71683-26.5352-0.269159-9.58163-20.9652-5.71683
1781-octanol-57.1497-43.1497-6.34996-27.4747-0.438856-11.275-20.7442-6.34996
1793-methylpentadecane-57.1389-33.1389-3.57118-22.6756-0.252345-9.37459-13.1512-3.57118
180succinic_acid_monobuthyl_ester-57.1274-41.1274-4.76062-24.9527-0.327957-10.229-17.9641-4.76062
181(7-hydroxyheptyl)_octanedioate-57.0217-25.0217-2.85109-21.007-0.198429-8.64096-9.21809-2.71532
182(+)-citronellol-56.9883-44.9883-5.18076-25.6245-0.364702-10.5804-20.2287-5.18076
183(S)-(-)-citronellal-56.9301-46.9301-5.17546-25.5983-0.369091-10.6155-21.1018-5.17546
1842-hexadecenoic_acid-56.8402-28.8402-3.15779-21.6886-0.223429-8.9705-11.0046-2.99159
185(Z)-3-hexenyl_acetate-56.7905-46.7905-5.67905-26.3598-0.399394-10.8806-21.7182-5.67905
1861-Phenyl-1-pentanone-56.6643-48.6643-4.72202-24.7504-0.349301-10.3898-21.2561-4.72202
187Ethyl_hexanoate-56.6517-44.6517-5.66517-26.2954-0.392847-10.8031-20.7255-5.66517
188panaxydol-56.6002-34.6002-2.97896-21.2113-0.21739-8.86391-12.9666-2.97896
189methyl_geranate-56.5754-46.5754-4.35195-24.061-0.310421-9.97857-19.8081-4.35195
1903-nonanone-56.5399-44.5399-5.65399-26.2435-0.397513-10.8315-20.6736-5.65399
1912_6-Dimethyl-2_4_6-octatriene-56.4478-52.4478-5.64478-26.2007-0.414362-10.9705-24.3441-5.64478
1922-Octenal_2-butyl-56.3181-40.3181-4.33216-23.9515-0.308938-9.93243-17.1469-4.33216
193[E]4-Hexadecen-6-yne-56.2335-34.2335-3.5146-22.3163-0.255162-9.30969-13.5856-3.5146
1946-cis-nonenal-56.1608-44.1608-5.61608-26.0675-0.400525-10.8101-20.4976-5.61608
1955-Pentyl-3H-furan-2-one-56.1394-48.1394-5.10358-25.2428-0.364064-10.469-21.6456-5.10358
196butyl_butyrate-56.1338-44.1338-5.61338-26.055-0.389256-10.7044-20.4851-5.61338
197suberic_acid-56.1062-38.1062-4.67551-24.5066-0.322094-10.0462-16.6444-4.31586
198methyl_2-tridecenoate-56.0948-34.0948-3.50593-22.2613-0.247826-9.20444-13.5305-3.50593
199(E)-beta-ocimene-56.0908-50.0908-5.60908-26.0351-0.411742-10.9011-23.2501-5.60908
200(E)-[4]-shogaol-56.0357-40.0357-3.11309-21.3816-0.225668-8.91525-15.2765-3.11309

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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