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| SMILES: | O(C=O)C1CC2C(C3CCC(C(CCC(=O)[O-])C)C13C)CCC1CC(OC=O)CCC12C |
| InChI: | InChI=1/C26H40O6/c1-16(4-9-24(29)30)20-7-8-21-19-6-5-17-12-18(31-14-27)10-11-25(17,2)22(19)13-23(32-15-28)26(20,21)3/h14-23H,4-13H2,1-3H3,(H,29,30)/p-1/t16-,17+,18+,19-,20+,21+,22-,23-,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=125.104 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.592 g/mol | logS: -6.91138 | SlogP: 3.5046 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133016 | Sterimol/B1: 2.55172 | Sterimol/B2: 4.0252 | Sterimol/B3: 5.55516 | |||
| Sterimol/B4: 7.30046 | Sterimol/L: 20.7894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.729 | Positive charged surface: 461.644 | Negative charged surface: 232.085 | Volume: 444.25 | |||
| Hydrophobic surface: 414.342 | Hydrophilic surface: 279.387 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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