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| SMILES: | O1CCCC1C(=O)Nc1cc(NC(=O)c2ccc(cc2)C(=O)[O-])ccc1 |
| InChI: | InChI=1/C19H18N2O5/c22-17(12-6-8-13(9-7-12)19(24)25)20-14-3-1-4-15(11-14)21-18(23)16-5-2-10-26-16/h1,3-4,6-9,11,16H,2,5,10H2,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.5212 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.354 g/mol | logS: -4.48183 | SlogP: 1.4199 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0215751 | Sterimol/B1: 2.46708 | Sterimol/B2: 2.52543 | Sterimol/B3: 3.8756 | |||
| Sterimol/B4: 7.47027 | Sterimol/L: 20.0815 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.728 | Positive charged surface: 345.003 | Negative charged surface: 269.725 | Volume: 324 | |||
| Hydrophobic surface: 431.706 | Hydrophilic surface: 183.022 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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