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| SMILES: | O(C(=O)C)C1CC2C(C3CCC(C(=O)C)C13C)CCC1CC(O)CCC12C |
| InChI: | InChI=1/C23H36O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)20(17)12-21(23(18,19)4)27-14(2)25/h15-21,26H,5-12H2,1-4H3/t15-,16-,17+,18-,19-,20+,21+,22-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=153.895 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.537 g/mol | logS: -4.85046 | SlogP: 4.1368 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155661 | Sterimol/B1: 2.52299 | Sterimol/B2: 4.63922 | Sterimol/B3: 5.57884 | |||
| Sterimol/B4: 7.02462 | Sterimol/L: 15.1624 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.996 | Positive charged surface: 419.215 | Negative charged surface: 177.781 | Volume: 379.375 | |||
| Hydrophobic surface: 471.489 | Hydrophilic surface: 125.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.