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| SMILES: | O(C(=O)C)C1CC2=CCC3C4CCC(C(CC(=O)[O-])C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C25H38O4/c1-15(13-23(27)28)20-7-8-21-19-6-5-17-14-18(29-16(2)26)9-11-24(17,3)22(19)10-12-25(20,21)4/h5,15,18-22H,6-14H2,1-4H3,(H,27,28)/p-1/t15-,18-,19+,20-,21+,22+,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=82.5326 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.567 g/mol | logS: -7.56302 | SlogP: 4.2732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110675 | Sterimol/B1: 3.19235 | Sterimol/B2: 3.20159 | Sterimol/B3: 5.16714 | |||
| Sterimol/B4: 5.78494 | Sterimol/L: 18.8226 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.557 | Positive charged surface: 443.57 | Negative charged surface: 205.987 | Volume: 416.375 | |||
| Hydrophobic surface: 478.141 | Hydrophilic surface: 171.416 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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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