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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C19H26N2O5/c1-19(2,3)26-18(25)20-14(12-13-8-5-4-6-9-13)16(22)21-11-7-10-15(21)17(23)24/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,20,25)(H,23,24)/p-1/t14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.2754 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.418 g/mol | logS: -3.52618 | SlogP: 0.86327 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113164 | Sterimol/B1: 2.22008 | Sterimol/B2: 2.78888 | Sterimol/B3: 5.34114 | |||
| Sterimol/B4: 8.8586 | Sterimol/L: 14.9206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.904 | Positive charged surface: 391.59 | Negative charged surface: 234.314 | Volume: 350.5 | |||
| Hydrophobic surface: 448.54 | Hydrophilic surface: 177.364 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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