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| SMILES: | O=C1CC2C(=C3CCC(C(CCC(=O)[O-])C)C13C)CCC1CC(=O)CCC12C |
| InChI: | InChI=1/C24H34O4/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/h14-15,18,20H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,18+,20+,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.31 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.524 g/mol | logS: -4.78512 | SlogP: 3.6238 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141038 | Sterimol/B1: 2.69136 | Sterimol/B2: 3.85616 | Sterimol/B3: 5.00412 | |||
| Sterimol/B4: 5.98481 | Sterimol/L: 17.9939 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.801 | Positive charged surface: 386.858 | Negative charged surface: 216.943 | Volume: 391.375 | |||
| Hydrophobic surface: 400.329 | Hydrophilic surface: 203.472 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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