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| SMILES: | O(C(=O)C)C/1CC2(C(CC(O)C3C2(CCC2C(C)C(O)CCC23C)C)\C\1=C(\CCC =C(C)C)/C(=O)[O-])C |
| InChI: | InChI=1/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/p-1/b26-20-/t18-,21+,22-,23-,24+,25-,27+,29+,30+,31-/m0/s1 |
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Potential Energy Epot(MMFF94)=155.593 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.711 g/mol | logS: -6.76371 | SlogP: 4.3314 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0948466 | Sterimol/B1: 3.40327 | Sterimol/B2: 5.22797 | Sterimol/B3: 6.91186 | |||
| Sterimol/B4: 7.63985 | Sterimol/L: 18.471 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.724 | Positive charged surface: 506.199 | Negative charged surface: 259.526 | Volume: 525.625 | |||
| Hydrophobic surface: 545.035 | Hydrophilic surface: 220.689 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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