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| SMILES: | OC1CC2C(C3CCC(C(CCC(=O)[O-])C)C13C)CCC1CC(O)CCC12C |
| InChI: | InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17-,18-,19-,20-,21+,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=102.276 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.572 g/mol | logS: -5.8974 | SlogP: 3.1432 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.19316 | Sterimol/B1: 2.64999 | Sterimol/B2: 4.68563 | Sterimol/B3: 6.25466 | |||
| Sterimol/B4: 6.35183 | Sterimol/L: 16.5186 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.769 | Positive charged surface: 439.067 | Negative charged surface: 178.701 | Volume: 405.875 | |||
| Hydrophobic surface: 419.226 | Hydrophilic surface: 198.543 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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