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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)=110.496 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: 0.086411 | Sterimol/B1: 2.12596 | Sterimol/B2: 3.37528 | Sterimol/B3: 4.17842 | |||
| Sterimol/B4: 6.34778 | Sterimol/L: 19.2795 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.425 | Positive charged surface: 433.114 | Negative charged surface: 185.311 | Volume: 404 | |||
| Hydrophobic surface: 414.57 | Hydrophilic surface: 203.855 | |||||
| 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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