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| SMILES: | O(C(=O)C)C1CC23C(CCC1(C2)C)C1(C(CC3)C(CCC1)(C(=O)[O-])C)C |
| InChI: | InChI=1/C22H34O4/c1-14(23)26-17-12-22-11-7-15-20(3,8-5-9-21(15,4)18(24)25)16(22)6-10-19(17,2)13-22/h15-17H,5-13H2,1-4H3,(H,24,25)/p-1/t15-,16+,17+,19-,20+,21+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.297 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.502 g/mol | logS: -5.79925 | SlogP: 3.471 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.233273 | Sterimol/B1: 2.15842 | Sterimol/B2: 3.73759 | Sterimol/B3: 4.84632 | |||
| Sterimol/B4: 7.57277 | Sterimol/L: 13.5101 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.208 | Positive charged surface: 387.333 | Negative charged surface: 176.875 | Volume: 364.75 | |||
| Hydrophobic surface: 427.501 | Hydrophilic surface: 136.707 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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