Protein sequence
Chain A:
KDLLXKXKLXGDIDEXAXXFLDIDIGTPEQRISLILDTGSSSLSFPCAGCKNCGVHMENPFNLNNSKTSSILXCEENEECPFKLNCVKGKCEXMQSXCEGSQISGFXFSDVVSVVSXNNERVTFRKLMGCHMHHEESLFLXQQATGVLGMSLSKPQGIPTFVNLLFDNAPQLKQVFTICISENGGELIAGGXDPAXIVRAEKVVWENVTRKXXXXIKVRGLDMFGTNMMSSSKGLEMLVDSGSTFTHIPEDLXNKLNXFFDILCIQDMNNAXDVNKRLKMTNESFNNPLVQFDDFRKSLKSIIAKENMCVKIVDGVQCWKXLEGLPDLFVTLSNNXKMKWQPHSXLXKKESFWCKGIEKQVNNKPILGLTFFKNRQVIFDIQKNRIGFVDANCPSHP

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
1(1E_4E_8R)-8-hydroxygermacra-1(10)_4_7(11)-trieno-12_8-lactone-20-18-1.11111-7.63143-0.0805445-3.18199-6.86829-inf
2(1E_4Z)-8-hydroxy-6-oxogermacra-1(10)_4_7(11)-trieno-12_8-lactone-20-18-1.05263-7.49512-0.0762503-3.1244-6.74561-inf
3(1R)-(+)-alpha-pinene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
4(1R)-(+)-beta-pinene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
5(1R)-(+)-Camphor-20-20-1.81818-8.99289-0.131382-3.74569-8.99289-inf
6(1S)-6_6-dimethyl-2-methylene-bicyclo[3.1.1]heptane-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
7(1S)_-_(-)-camphor-20-20-1.81818-8.99289-0.131382-3.74569-8.99289-inf
8(1S)-(-)-alpha-pinene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
9(3beta_4alpha_11alpha_13beta)-11_12-epoxy-13-hydroxy-3_23-isopropylidenedioxy)-30-norolean-20(29)-en-28-oic_acid_28_13-lactone-20-20-0.540541-6.002-0.0391629-2.50214-6.002-inf
10(3beta_4beta_11alpha_12alpha(3beta_4beta_11alpha_12alpha_13beta)-11_12-epoxy-3_13-dihydroxy-4_23-(isopropylidenedioxy)-24_30-dinorolean-20(29)-en-28-oic_acid_28_13-lactone-20-18-0.540541-6.002-0.0390121-2.49892-5.4018-inf
11(3beta_4beta_11alpha_12alpha(3beta_4beta_11alpha_12alpha_13beta)-11_12-epoxy-4_13-dihydroxy-3_23-(isopropylidenedioxy)-24_30-dinorolean-20(29)-en-28-oic_acid_28_13-lactone-20-18-0.540541-6.002-0.0390121-2.49892-5.4018-inf
12(-)-9alpha-hydroxysophocarpine-20-18-1.05263-7.49512-0.0762352-3.1242-6.74561-inf
13(-)-14beta-hydroxymatrine-20-18-1.05263-7.49512-0.0756539-3.11624-6.74561-inf
14(-)-alpha-Gurjunene-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
15(-)-alpha-panasinsen-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
16(-)-anagyrine-20-20-1.11111-7.63143-0.0818565-3.19917-7.63143-inf
17(-)-baptifoline-20-18-1.05263-7.49512-0.0768256-3.13224-6.74561-inf
18(-)-maackiain-20-18-0.952381-7.2492-0.0703591-3.04177-6.52428-inf
19(-)-N-methylcytisine-20-20-1.33333-8.1096-0.0979106-3.39597-8.1096-inf
20(-)-sophocarpine-20-20-1.11111-7.63143-0.0811867-3.19042-7.63143-inf
21(-)-sophoridine-20-20-1.11111-7.63143-0.0805277-3.18177-7.63143-inf
22(-)-spathulenol-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
23(+)4-Carene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
24(+)-4-carene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
25(+)-5alpha__9alpha-dihydroxymatrine-20-16-1-7.36806-0.0713364-3.05579-5.89445-inf
26(+)-5alpha-hydroxymatrine_[(+)-sophoranol]-20-18-1.05263-7.49512-0.0756539-3.11624-6.74561-inf
27(+)-7_11-dehydromatrine_(leontalbinine)-20-20-1.11111-7.63143-0.0811867-3.19042-7.63143-inf
28(+)-9alpha-hydroxymatrine-20-18-1.05263-7.49512-0.0756539-3.11624-6.74561-inf
29(+)-14alpha-hydroxymatrine-20-18-1.05263-7.49512-0.0756539-3.11624-6.74561-inf
30(+)-(1S_4S_5S_10S)-germacrone-1(10)-4-diepoxide-20-20-1.11111-7.63143-0.0798959-3.17342-7.63143-inf
31(+)-(4S_5S)-germacrone-4_5-epoxide-20-20-1.17647-7.77822-0.0853512-3.24407-7.77822-inf
32(+)-allomatrine-20-20-1.11111-7.63143-0.0805277-3.18177-7.63143-inf
33(+)-isomatrine-20-20-1.11111-7.63143-0.0805277-3.18177-7.63143-inf
34(+-)-khellactone-20-16-1.05263-7.49512-0.0762625-3.12457-5.9961-inf
35(+)-lehmannine-20-20-1.11111-7.63143-0.0811867-3.19042-7.63143-inf
36(+)-matrine-20-20-1.11111-7.63143-0.0805277-3.18177-7.63143-inf
37(+)-sophoramine-20-20-1.11111-7.63143-0.0818565-3.19917-7.63143-inf
38(+)-sophoranol_N-oxide-20-18-1-7.36806-0.0713364-3.05579-6.63126-inf
39(As2S2)-20-20-10-15.874-0.181812-4.17408-15.874-inf
40(R)-(-)-Muscone-20-20-1.17647-7.77822-0.0838927-3.22548-7.77822-inf
41(Z)-1beta_4alpha-dihydroxy-5alpha_8beta(H)-eudesm-7(11)-en-12_8-olide-20-16-1.05263-7.49512-0.075096-3.10856-5.9961-inf
42[1R-(1_alpha_4a_beta_8a_alpha)]-_decahydro-1_4a-dimethyl-7-(1-methylethylidene)-_1-naphthalenol-20-18-1.25-7.93701-0.0899451-3.30126-7.1433-inf
431-2isolated_compounds-20-12-1.53846-8.5058-0.112246-3.55421-5.10347-inf
441-(1_4-Dimethyl-3-cyclohexen-1-yl)-ethanone-20-18-1.81818-8.99287-0.131382-3.74568-8.09358-inf
451-(2-Hydroxyphenyl)-ethanone-20-16-2-9.28318-0.146903-3.88774-7.42654-inf
461_2_3_4_4a_5_6_8a-Octahydro-4a_8-dimethyl-2-(methyl)-naphthalene-20-20-1.53846-8.50581-0.112167-3.55338-8.50581-inf
471_2_3_6-tetramethyl-bicyclo[2.2.2]octa-2_5-diene-20-20-1.66667-8.7358-0.123256-3.66682-8.7358-inf
481_2_5-trihydroxyxanthone-20-14-1.11111-7.63143-0.0819021-3.19977-5.342-inf
491_2-dihydrodanshinone_I-20-20-0.952381-7.2492-0.071867-3.06335-7.2492-inf
501_2-dihydroxy-3-methylanthraquinone-20-16-1.05263-7.49512-0.0786689-3.1571-5.9961-inf
511_2-dimethyl-benzene-20-20-2.5-10-0.188395-4.22386-10-inf
521_3_8-p-menthatriene-20-18-2-9.28316-0.149018-3.9063-8.35484-inf
531_3_8-trihydroxynaphthalene-20-14-1.53846-8.50581-0.113531-3.56772-5.95407-inf
541_3-dihydroxynaphthalene-20-16-1.66667-8.7358-0.124872-3.68277-6.98864-inf
551_4-Benzenediamine-20-20-2.5-10-0.184939-4.19787-10-inf
561_5_5-Trimethyl-6-methylene-cyclohexene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
571_5_6-trihydroxyxanthone-20-14-1.11111-7.63143-0.0819021-3.19977-5.342-inf
581_6-dihydroxynaphthalene-20-16-1.66667-8.7358-0.124872-3.68277-6.98864-inf
591_7-diepi-beta-cedrene-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
601_7-dihydroxyxanthone-20-16-1.17647-7.77822-0.0876447-3.27287-6.22258-inf
611_8-cineole-20-20-1.81818-8.99289-0.129665-3.7293-8.99289-inf
621_8-dihydroxy-3-methylanthraquinone-20-16-1.05263-7.49512-0.0786689-3.1571-5.9961-inf
631a_2_3_4_4a_5_6_7b-octahydro-1_1_4_7-tetramethyl-1H-Cycloprop[e]azulene_[1ar-(1a.alpha._4.beta._4a.beta._7.alpha._7a.beta._7b.alpha.)]-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
641-acetyl_beta-carboline-20-18-1.25-7.93699-0.0951337-3.36355-7.14329-inf
651-Friedelen-3-one-20-20-0.645161-6.36663-0.0470939-2.66077-6.36663-inf
661H-Benzimidazole-2-amine-20-20-2-9.28318-0.1502-3.9166-9.28318-inf
671H-Indol-5-ol-20-18-2-9.28318-0.150211-3.9167-8.35486-inf
681H-indole-3-carboxylic_acid-20-18-1.66666-8.73579-0.124884-3.68289-7.86221-inf
691-hydroxy-2-methylanthraquinone-20-18-1.11111-7.63143-0.0839525-3.22625-6.86829-inf
701-hydroxyanthraquinone-20-18-1.17647-7.77822-0.0892045-3.29217-7.0004-inf
711-ketoisocryptotanshinone-20-20-0.869565-7.03268-0.0644467-2.95407-7.03268-inf
721-ketoisocyptotanshinone-20-20-0.869565-7.03268-0.0644467-2.95407-7.03268-inf
731-Methyl-4-(1-methylethenyl)-benzene-20-18-2-9.28317-0.15129-3.92606-8.35486-inf
741-Methyl-4-(1-methylethylidene)-cyclohexene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
751-methyl-cyclohexene-20-20-2.85714-10.4552-0.207974-4.36539-10.4552-inf
762(1H)-Naphthalenone_octahydro-4alpha_7_7-trimethyl_cis--20-20-1.42857-8.29827-0.10293-3.45304-8.29827-inf
772_3-dehydro-1_8-cineole-20-20-1.81818-8.99289-0.131382-3.74569-8.99289-inf
782_3-dihydro-1H-indene-20-20-2.22222-9.615-0.169248-4.07562-9.615-inf
792_3-dihydro-2_5-dihydroxy-6-methyl-4H-pyran-4-one-20-16-2-9.28318-0.138769-3.81462-7.42654-inf
802_3-dihydro-3_5-dihydroxy-6-methyl-4H-pyran-4-one-20-16-2-9.28318-0.138769-3.81462-7.42654-inf
812_3-dihydropyrrolo_[2_1-b]_quinazolin-9(1H)-one-20-20-1.42857-8.29827-0.107406-3.50237-8.29827-inf
822_3-dimethyl-phenol-20-18-2.22222-9.615-0.16372-4.03076-8.6535-inf
832_4_7-trimethyl_carbazole-20-20-1.25-7.93701-0.0955658-3.36864-7.93701-inf
842_4-dihydrophthalic_anhydride-20-20-1.81818-8.99289-0.131454-3.74638-8.99289-inf
852_4-dihydroxyacetophenone-20-14-1.81818-8.99288-0.131454-3.74638-6.29502-inf
862_4-hexadienal-20-16-2.85714-10.4552-0.208065-4.36602-8.36413-inf
872_4-pyrimidinedione-20-20-2.5-10-0.178425-4.148-10-inf
882_6-dihydroxynaphthalene-20-16-1.66667-8.7358-0.124872-3.68277-6.98864-inf
892_6-Dimethyl-2_4_6-octatriene-20-16-2-9.28316-0.146812-3.88693-7.42653-inf
902_6-dimethyl_quinoline-20-20-1.66667-8.7358-0.12722-3.70571-8.7358-inf
912_4_4-trihydroxychalcone-20-7.99999-1.05263-7.49512-0.07805-3.14879-2.99805-inf
922__4-dihydroxy_benzoic_acid-20-14-1.81818-8.99287-0.130625-3.73848-6.295-inf
932alpha_3beta_4alpha-rihydroxynortropane-20-14-1.81818-8.99289-0.125641-3.69032-6.29502-inf
942alpha_3beta_6exo-trihydroxynortropane-20-14-1.81818-8.99289-0.125641-3.69032-6.29502-inf
952alpha_3beta-dihydroxynortropane-20-16-2-9.28318-0.13968-3.82295-7.42654-inf
962alpha-hydroxyanisatin-20-10-0.833333-6.93361-0.0580872-2.85351-3.46681-inf
972alpha-hydroxycycloparviflorolide-20-12-0.909091-7.13766-0.0636282-2.94151-4.2826-inf
982alpha-hydroxyhelioscopinolide_B-20-16-0.869565-7.03268-0.0628145-2.92891-5.62614-inf
992beta_3beta-dihydroxynortropane-20-16-2-9.28318-0.13968-3.82295-7.42654-inf
1002-Carene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
1012-hydroxy-3-methylanthraquinone-20-18-1.11111-7.63143-0.0839525-3.22625-6.86829-inf
1022-hydroxy_purine-20-18-2-9.28318-0.146927-3.88795-8.35486-inf
1032-Hydroxy-benzaldehyde-20-16-2.22222-9.615-0.163776-4.03122-7.692-inf
1042-hydroxy-benzoic_acid__methyl_ester-20-14-1.81818-8.99288-0.131454-3.74637-6.29501-inf
1052-methoxy-1H-pyrrole-20-18-2.85714-10.4552-0.205939-4.3511-9.40964-inf
1062-methylanthraquinone-20-20-1.17647-7.77822-0.0899969-3.30189-7.77822-inf
1072-Methyl-benzoxazole-20-20-2-9.28318-0.150211-3.9167-9.28318-inf
1082-methyl-phenol-20-18-2.5-10-0.184956-4.198-9-inf
1092-oxo-6-deoxyneoanisatin-20-16-0.909091-7.13766-0.064455-2.95419-5.71013-inf
1102-propenal-20-18-5-12.5992-0.356748-5.22565-11.3393-inf
1112-propenoic_acid__3-phenyl-__methyl_ester-20-14-1.66667-8.7358-0.12332-3.66745-6.11506-inf
1123_3_5-trimethyl_cyclohexene-20-20-2.22222-9.615-0.161007-4.00838-9.615-inf
1133_3_7_11-tetramethyl-tricyclo[6.3.0.0(2_4)]undec-8-ene-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1143_4-_dihydroxydihydroagarofuran-20-16-1.11111-7.63143-0.0786294-3.15657-6.10514-inf
1153_4-dehydro-2-oxo-anisatin-20-16-0.833333-6.93361-0.0591111-2.87018-5.54689-inf
1163_4-dihydroxyacetophenone-20-14-1.81818-8.99289-0.131454-3.74638-6.29502-inf
1173_4-Dihydroxybenzaldehyde-20-14-2-9.28318-0.144804-3.86913-6.49822-inf
1183_4-dihydroxybenzoic_acid-20-14-1.81818-8.99289-0.130625-3.73848-6.29502-inf
1193_5_7-trihydrochromone-20-14-1.42857-8.29827-0.10302-3.45403-5.80879-inf
1203_5-dihydroxybenzoic_acid-20-14-1.81818-8.99289-0.130625-3.73848-6.29502-inf
1213_6_6-trimethyl-cyclohex-2-enol-20-18-2-9.28318-0.142635-3.84972-8.35486-inf
1223_7_7-trimethyl-1_3_5-cycloheptatriene-20-20-2-9.28318-0.149018-3.90631-9.28318-inf
1233_8_10-trihydroxy-6H-dibenzo[b_d]pyran-6-one-20-14-1.11111-7.63143-0.0819021-3.19977-5.342-inf
1243_8-dihydroxyquinoline-20-16-1.66667-8.7358-0.124103-3.6752-6.98864-inf
1253_4_7-Trihydroxyflavone-20-12-0.999999-7.36806-0.074011-3.09351-4.42083-inf
1263beta_6exo-dihydroxynortropane-20-16-2-9.28318-0.13968-3.82295-7.42654-inf
1273-buten-2-one-20-18-3.99999-11.696-0.285355-4.85081-10.5264-inf
1283-carene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
1293-hydroxy-3_4-dihydroseselin-20-18-1.11111-7.63143-0.0812176-3.19083-6.86829-inf
1303-hydroxybenzoic_acid-20-16-2-9.28318-0.145868-3.87859-7.42654-inf
1313-hydroxycyptotanshinone-20-18-0.869565-7.03268-0.0640308-2.9477-6.32941-inf
1323-hydroxymethylenetanshinquinone-20-18-0.909091-7.13766-0.0679597-3.0068-6.42389-inf
1333-hydroxytanshinone_IIA-20-18-0.869565-7.03268-0.0644467-2.95407-6.32941-inf
1343-keto-4-hydroxy-3_4-dihydroseselin-20-18-1.05263-7.49512-0.0768533-3.13262-6.74561-inf
1353-methyl_phenanthrene-20-20-1.05263-7.49512-0.0825417-3.20807-7.49512-inf
1363-methyl-phenol-20-18-2.5-10-0.184956-4.198-9-inf
1373-O-i-butyrylhamaudol-20-18-1-7.36806-0.0729118-3.07812-6.63126-inf
1384_(3H)-quinazolinone-20-20-1.81818-8.99289-0.136848-3.79693-8.99289-inf
1394_4_6_6-tetramethyl-bicyclo[3.1-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
1404_4-dimethyl-tetracyclo[6.3.2.0(2_5)-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1414_5_dihydro-1_3-isobenzofuranon-20-20-1.81818-8.99289-0.13322-3.76307-8.99289-inf
1424_7-Dimethyl-benzofuran-20-20-1.81818-8.99289-0.136818-3.79665-8.99289-inf
1434_5-dihydro-1_5_6-trihydroxy-4_4_5-trimethylfurano(2_3???_5)xanthone-20-14-0.833333-6.93361-0.0609184-2.89914-4.85353-inf
1444-epi-curcumenol-20-18-1.17647-7.77822-0.0853512-3.24407-7.0004-inf
1454-hydroxy_benzoic_acid-20-16-2-9.28318-0.145868-3.87859-7.42654-inf
1464-hydroxyacetophenone-20-16-2-9.28317-0.146903-3.88774-7.42654-inf
1474-Hydroxybenzaldehyde-20-16-2.22222-9.615-0.163776-4.03122-7.692-inf
1484-hydroxydihydroagarofuran-20-18-1.17647-7.77822-0.0839074-3.22567-7.0004-inf
1494-Methyl_catechol-20-16-2.22222-9.615-0.161116-4.00928-7.692-inf
1504-pyridinamine-20-20-2.85714-10.4552-0.212499-4.39682-10.4552-inf
1515_7-dihydroxychromone-20-16-1.53846-8.50581-0.112273-3.55449-6.80465-inf
1525_8-dimethyl-quinoline-20-20-1.66667-8.7358-0.12722-3.70571-8.7358-inf
1535__7__4-trihydroxyflavone-20-12-1-7.36806-0.074011-3.09351-4.42083-inf
1545-formylbenzofuran-20-18-1.81818-8.99288-0.136857-3.79701-8.09359-inf
1555-formylxanthotoxol-20-16-1.17647-7.77822-0.086893-3.26348-6.22258-inf
1565-methyl-_2-furancarboxaldehyde-20-18-2.5-10-0.18164-4.17276-9-inf
1576_alpha-hydroxytriptocalline_A-20-14-0.606061-6.23532-0.0436095-2.59346-4.36472-inf
1586_6-Dimethyl-bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde-20-18-1.81818-8.99288-0.133145-3.76237-8.09359-inf
1596_6-Dimethyl-bicyclo[3.1.1]heptan-2-one-20-20-2-9.28318-0.144716-3.86835-9.28318-inf
1606_6-Dimethyl-spiro[bicyclo[3.1.1]heptane-2_2-oxirane]-20-20-1.81818-8.99289-0.131382-3.74569-8.99289-inf
1616_7-dihydroxy-indan-4-carbaldehyde-20-14-1.53846-8.5058-0.112246-3.55421-5.95406-inf
1626-deoxyisojacareubin-20-16-0.869565-7.03268-0.0644554-2.9542-5.62614-inf
1636H-dibenzo[b_d]-pyran-6-one-20-20-1.33333-8.1096-0.10194-3.44193-8.1096-inf
1646-hydroxy-2-naphthoic_acid-20-16-1.42857-8.29826-0.106857-3.4964-6.6386-inf
1656-hydroxy-indan-4-carbaldehyde-20-16-1.66667-8.7358-0.12332-3.66745-6.98864-inf
1666-Methyl-spiro[4_5]decan-6-ol-20-18-1.66667-8.7358-0.118857-3.62266-7.86222-inf
1677-hydroxy-2_5-dimethyl-4H-chromen-4-one-20-18-1.42857-8.29827-0.105158-3.47777-7.46844-inf
1688-hydroxylindestenolide-20-18-1.11111-7.63143-0.0812038-3.19065-6.86829-inf
1698-methoxypsoralen-20-18-1.25-7.937-0.0925137-3.33238-7.1433-inf
1709alpha-hydroxy-7_11-dehydromatrine-20-18-1.05263-7.49512-0.0762352-3.1242-6.74561-inf
1719-aristolene-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1729-hydroxy-6-(4-hydroxyphenyl)-8H-[1_3]dioxolo[4_5-g]chromen-8-one-20-14-0.90909-7.13765-0.0670601-2.99347-4.99636-inf
1739-oxoneoprocurcumenol-20-18-1.17647-7.77822-0.0853665-3.24426-7.0004-inf
17410H-indolo_[3_2-b]_quinoline-20-20-1.17647-7.77822-0.0916381-3.32184-7.77822-inf
17511_12_13-Trinorguai-6-ene-4beta_10beta-diol-20-16-1.42857-8.29827-0.101895-3.44142-6.63861-inf
17611-Dihydro-dibenz[b_f]oxepin-2_4-diol-20-16-1.17647-7.77822-0.0876286-3.27267-6.22258-inf
17711-hydroxycanthin-6-one-20-18-1.11111-7.63143-0.0846654-3.23536-6.86829-inf
17813_14-dehydrosophoranol-20-18-1.05263-7.49512-0.0762352-3.1242-6.74561-inf
17914-taraxeren-3-ol-20-18-0.645161-6.36663-0.0468714-2.65658-5.72996-inf
18015_16-dihydrotanshinol_B-20-18-0.909091-7.13766-0.0670412-2.99319-6.42389-inf
18115_16-dihydrotanshinone_I-20-20-0.952381-7.2492-0.071867-3.06335-7.2492-inf
18217-oxo-alpha-isosparteine-20-20-1.11111-7.63143-0.0805277-3.18177-7.63143-inf
18325(R_S)-ruscogenin-20-16-0.645161-6.36663-0.0464462-2.64852-5.0933-inf
184abruslactone_A-20-18-0.606061-6.23532-0.04418-2.60472-5.61179-inf
185AC3-20-18-0.666667-6.4366-0.04801-2.67792-5.79294-inf
186AC5-20-18-0.666667-6.4366-0.0480052-2.67783-5.79294-inf
187acenaphthene-20-20-1.66667-8.7358-0.129702-3.72965-8.7358-inf
188Acetaldehyde-20-20-6.66667-13.8672-0.454009-5.66293-13.8672-inf
189acetate-20-20-5-12.5992-0.33873-5.13615-12.5992-inf
190Adenine-20-20-2-9.28318-0.147995-3.89734-9.28318-inf
191aerugidiol-20-16-1.11111-7.63143-0.0798959-3.17342-6.10514-inf
192alizarin_(1_2-dihydroxyanthraquinone)-20-16-1.11111-7.63143-0.0832626-3.21739-6.10514-inf
193alloaromadendrane-7alpha_11alpha-diol-20-16-1.17647-7.77822-0.0839074-3.22567-6.22258-inf
194alloaromadendrene-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
195allo-aromadendrene-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
196allo-ocimene-20-16-1.99999-9.28315-0.146812-3.88693-7.42652-inf
197alpha-agarofuran-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
198alpha-alaskene-20-20-1.33333-8.1096-0.096919-3.38446-8.1096-inf
199alpha-amyrin_acetate-20-18-0.645161-6.36663-0.0468714-2.65658-5.72996-inf
200alpha-amyrin-20-18-0.645161-6.36663-0.0468714-2.65658-5.72996-inf

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)
Send an email notice when De novo finished
Email :