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| SMILES: | O=C1N(CC(=O)NC(C(CC)C)C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C16H19N3O5/c1-3-9(2)13(15(22)23)18-12(20)8-19-14(21)10-6-4-5-7-11(10)17-16(19)24/h4-7,9,13H,3,8H2,1-2H3,(H,17,24)(H,18,20)(H,22,23)/p-1/t9-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=29.8819 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.336 g/mol | logS: -3.50674 | SlogP: -0.0449 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0828615 | Sterimol/B1: 2.32284 | Sterimol/B2: 2.36709 | Sterimol/B3: 4.82406 | |||
| Sterimol/B4: 7.39787 | Sterimol/L: 15.4356 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.121 | Positive charged surface: 320.931 | Negative charged surface: 243.19 | Volume: 303.625 | |||
| Hydrophobic surface: 323.826 | Hydrophilic surface: 240.295 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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