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| SMILES: | O=C(NC(C(=O)[O-])C)C(NC(=O)C([NH3+])CCC(=O)[O-])C |
| InChI: | InChI=1/C11H19N3O6/c1-5(9(17)14-6(2)11(19)20)13-10(18)7(12)3-4-8(15)16/h5-7H,3-4,12H2,1-2H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)/p-1/t5-,6-,7+/m0/s1 |
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Potential Energy Epot(MMFF94)=35.1855 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.28 g/mol | logS: -0.85334 | SlogP: -5.1137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0858336 | Sterimol/B1: 2.35827 | Sterimol/B2: 2.56589 | Sterimol/B3: 4.96432 | |||
| Sterimol/B4: 6.29746 | Sterimol/L: 16.2139 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.183 | Positive charged surface: 308.346 | Negative charged surface: 215.837 | Volume: 257.625 | |||
| Hydrophobic surface: 188.762 | Hydrophilic surface: 335.421 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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