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| SMILES: | FC1CC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC2(C)C1(O)C(=O)CO |
| InChI: | InChI=1/C21H29FO5/c1-19-6-5-12(24)7-11(19)3-4-13-14-8-16(22)21(27,17(26)10-23)20(14,2)9-15(25)18(13)19/h7,13-16,18,23,25,27H,3-6,8-10H2,1-2H3/t13-,14-,15-,16+,18-,19-,20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=172.605 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.456 g/mol | logS: -3.05669 | SlogP: 2.1495 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.214786 | Sterimol/B1: 2.95623 | Sterimol/B2: 3.01921 | Sterimol/B3: 5.43826 | |||
| Sterimol/B4: 5.93073 | Sterimol/L: 14.6023 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.256 | Positive charged surface: 363.147 | Negative charged surface: 183.109 | Volume: 348.625 | |||
| Hydrophobic surface: 324.8 | Hydrophilic surface: 221.456 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.