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| SMILES: | O=C(NC(CC(=O)[O-])C(=O)[O-])C([NH3+])Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C15H17N3O5/c16-10(14(21)18-12(15(22)23)6-13(19)20)5-8-7-17-11-4-2-1-3-9(8)11/h1-4,7,10,12,17H,5-6,16H2,(H,18,21)(H,19,20)(H,22,23)/p-1/t10-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=14.7426 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.309 g/mol | logS: -1.94385 | SlogP: -3.30443 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0665262 | Sterimol/B1: 3.09489 | Sterimol/B2: 3.38142 | Sterimol/B3: 3.69839 | |||
| Sterimol/B4: 6.55872 | Sterimol/L: 16.0299 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 528.078 | Positive charged surface: 282.006 | Negative charged surface: 243.018 | Volume: 281.375 | |||
| Hydrophobic surface: 261.841 | Hydrophilic surface: 266.237 | |||||
| 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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