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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C([NH3+])Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C16H19N3O5/c17-11(7-9-8-18-12-4-2-1-3-10(9)12)15(22)19-13(16(23)24)5-6-14(20)21/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/p-1/t11-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.2213 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.336 g/mol | logS: -2.14562 | SlogP: -2.91433 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0872525 | Sterimol/B1: 2.44223 | Sterimol/B2: 3.71091 | Sterimol/B3: 4.92333 | |||
| Sterimol/B4: 6.21622 | Sterimol/L: 16.6669 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.017 | Positive charged surface: 316.388 | Negative charged surface: 253.325 | Volume: 301.5 | |||
| Hydrophobic surface: 276.944 | Hydrophilic surface: 295.073 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 1 | |||
| 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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