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| SMILES: | O(C(=O)C)C1CCC2C3C(CCC12C)C1(C\C(=C(\O)/N)\C(=O)CC1CC3)C |
| InChI: | InChI=1/C22H33NO4/c1-12(24)27-19-7-6-16-14-5-4-13-10-18(25)15(20(23)26)11-22(13,3)17(14)8-9-21(16,19)2/h13-14,16-17,19,26H,4-11,23H2,1-3H3/b20-15+/t13-,14+,16-,17+,19-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=149.314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.509 g/mol | logS: -4.89972 | SlogP: 3.8681 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0863322 | Sterimol/B1: 3.36496 | Sterimol/B2: 3.47198 | Sterimol/B3: 3.88682 | |||
| Sterimol/B4: 6.97653 | Sterimol/L: 17.1377 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.113 | Positive charged surface: 431.535 | Negative charged surface: 158.578 | Volume: 368 | |||
| Hydrophobic surface: 406.249 | Hydrophilic surface: 183.864 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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