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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)=118.007 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: 0.167255 | Sterimol/B1: 2.74514 | Sterimol/B2: 3.52598 | Sterimol/B3: 4.74487 | |||
| Sterimol/B4: 6.64309 | Sterimol/L: 15.3724 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.828 | Positive charged surface: 399.443 | Negative charged surface: 172.385 | Volume: 368.125 | |||
| Hydrophobic surface: 440.266 | Hydrophilic surface: 131.562 | |||||
| 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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