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| SMILES: | OC1CCC2C3C(CCC12C)C1(C(CC(=CC1)C(\C=C/CC(C)C)C(=O)[O-])CC3)C |
| InChI: | InChI=1/C27H42O3/c1-17(2)6-5-7-20(25(29)30)18-12-14-26(3)19(16-18)8-9-21-22-10-11-24(28)27(22,4)15-13-23(21)26/h5,7,12,17,19-24,28H,6,8-11,13-16H2,1-4H3,(H,29,30)/p-1/b7-5-/t19-,20+,21-,22+,23-,24-,26-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=104.242 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.622 g/mol | logS: -8.16776 | SlogP: 4.8947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136817 | Sterimol/B1: 2.36359 | Sterimol/B2: 3.20709 | Sterimol/B3: 5.17711 | |||
| Sterimol/B4: 8.81802 | Sterimol/L: 16.5696 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.967 | Positive charged surface: 473.921 | Negative charged surface: 207.046 | Volume: 444.375 | |||
| Hydrophobic surface: 480.369 | Hydrophilic surface: 200.598 | |||||
| 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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