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| SMILES: | OC1C\C(=C/C=C/2\C3CCC(C(CCC(O)C(O)(C)C)C)C3(CCC\2)C)\C(CC1)= C |
| InChI: | InChI=1/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10-,21-11+/t19-,22+,23-,24-,25+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=212.252 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.646 g/mol | logS: -7.5814 | SlogP: 5.7047 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.164155 | Sterimol/B1: 2.09452 | Sterimol/B2: 4.18522 | Sterimol/B3: 6.97156 | |||
| Sterimol/B4: 7.28199 | Sterimol/L: 17.964 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.443 | Positive charged surface: 499.776 | Negative charged surface: 205.667 | Volume: 446.375 | |||
| Hydrophobic surface: 494.53 | Hydrophilic surface: 210.913 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.