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| SMILES: | OC1CCC2C3C(CCC12C)C1(C(CC(CC1)CC(=O)[O-])CC3)C |
| InChI: | InChI=1/C21H34O3/c1-20-9-7-13(12-19(23)24)11-14(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20/h13-18,22H,3-12H2,1-2H3,(H,23,24)/p-1/t13-,14+,15+,16-,17+,18+,20+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=78.7995 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.492 g/mol | logS: -6.3233 | SlogP: 3.1462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.194563 | Sterimol/B1: 2.43833 | Sterimol/B2: 2.97677 | Sterimol/B3: 6.0567 | |||
| Sterimol/B4: 6.25831 | Sterimol/L: 15.5607 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.331 | Positive charged surface: 384.577 | Negative charged surface: 159.754 | Volume: 345.125 | |||
| Hydrophobic surface: 390.971 | Hydrophilic surface: 153.36 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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