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| SMILES: | O(C(=O)C)C1CC2=CCC3C4CCC(C(=O)[O-])C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C22H32O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h4,15-19H,5-12H2,1-3H3,(H,24,25)/p-1/t15-,16-,17+,18+,19+,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=85.541 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.486 g/mol | logS: -5.70391 | SlogP: 3.247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117188 | Sterimol/B1: 3.52982 | Sterimol/B2: 3.69741 | Sterimol/B3: 4.9138 | |||
| Sterimol/B4: 4.9451 | Sterimol/L: 16.7226 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.473 | Positive charged surface: 398.332 | Negative charged surface: 189.141 | Volume: 361.75 | |||
| Hydrophobic surface: 435.101 | Hydrophilic surface: 152.372 | |||||
| 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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