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| SMILES: | O(C(=O)C)C1CC2CCC3C4CCC(C(CCC(=O)[O-])C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29)/p-1/t16-,18-,19-,20-,21-,22-,23-,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.2008 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.61 g/mol | logS: -9.11393 | SlogP: 4.7432 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.206651 | Sterimol/B1: 2.55161 | Sterimol/B2: 4.69132 | Sterimol/B3: 6.45755 | |||
| Sterimol/B4: 6.95906 | Sterimol/L: 15.7102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.783 | Positive charged surface: 468.467 | Negative charged surface: 208.315 | Volume: 439 | |||
| Hydrophobic surface: 500.112 | Hydrophilic surface: 176.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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