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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)/t16-,18-,19-,20-,21-,22+,23-,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=151.76 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.618 g/mol | logS: -8.85348 | SlogP: 6.0779 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0717905 | Sterimol/B1: 2.8548 | Sterimol/B2: 3.22499 | Sterimol/B3: 4.56657 | |||
| Sterimol/B4: 6.38294 | Sterimol/L: 20.1978 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.05 | Positive charged surface: 476.112 | Negative charged surface: 193.938 | Volume: 427.25 | |||
| Hydrophobic surface: 492.102 | Hydrophilic surface: 177.948 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
