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| SMILES: | O=C(NC(CC(=O)[O-])C(=O)[O-])C(NC(=O)C([NH3+])CC(=O)[O-])CC(= O)[O-] |
| InChI: | InChI=1/C12H17N3O10/c13-4(1-7(16)17)10(22)14-5(2-8(18)19)11(23)15-6(12(24)25)3-9(20)21/h4-6H,1-3,13H2,(H,14,22)(H,15,23)(H,16,17)(H,18,19)(H,20,21)(H,24,25)/p-3/t4-,5-,6-/m0/s1 |
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Potential Energy Epot(MMFF94)=10.526 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.255 g/mol | logS: -0.27357 | SlogP: -9.2636 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.15507 | Sterimol/B1: 2.86317 | Sterimol/B2: 3.52631 | Sterimol/B3: 5.12073 | |||
| Sterimol/B4: 7.92867 | Sterimol/L: 14.0143 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 552.623 | Positive charged surface: 258.92 | Negative charged surface: 293.703 | Volume: 279.75 | |||
| Hydrophobic surface: 123.844 | Hydrophilic surface: 428.779 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 8 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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