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| SMILES: | O(C(=O)CCC(=O)[O-])C1CC2=CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/p-1/t17-,18+,19+,20+,21+,24-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.1469 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.55 g/mol | logS: -5.7991 | SlogP: 3.5963 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0985007 | Sterimol/B1: 2.20531 | Sterimol/B2: 2.8611 | Sterimol/B3: 5.3582 | |||
| Sterimol/B4: 8.38097 | Sterimol/L: 19.2169 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.589 | Positive charged surface: 446.368 | Negative charged surface: 224.221 | Volume: 419.125 | |||
| Hydrophobic surface: 477.193 | Hydrophilic surface: 193.396 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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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