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| SMILES: | O=C1CC2C(C3CCC(C(CCC(=O)[O-])C)C13C)C(=O)CC1CC(=O)CCC12C |
| InChI: | InChI=1/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,16+,17+,18-,22-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=108.721 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.523 g/mol | logS: -4.23531 | SlogP: 2.7386 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102952 | Sterimol/B1: 2.89215 | Sterimol/B2: 3.02088 | Sterimol/B3: 5.11726 | |||
| Sterimol/B4: 6.49575 | Sterimol/L: 18.311 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.286 | Positive charged surface: 380.711 | Negative charged surface: 230.575 | Volume: 398 | |||
| Hydrophobic surface: 376.611 | Hydrophilic surface: 234.675 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | 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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