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| SMILES: | O=C(NC(CCC(=O)N)C(=O)[O-])C([NH3+])CC(=O)[O-] |
| InChI: | InChI=1/C9H15N3O6/c10-4(3-7(14)15)8(16)12-5(9(17)18)1-2-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/p-1/t4-,5+/m0/s1 |
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Potential Energy Epot(MMFF94)=-21.88 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 260.226 g/mol | logS: -0.18683 | SlogP: -5.7629 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0668004 | Sterimol/B1: 2.84666 | Sterimol/B2: 3.37263 | Sterimol/B3: 4.65458 | |||
| Sterimol/B4: 5.33167 | Sterimol/L: 12.8503 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 458.623 | Positive charged surface: 266.794 | Negative charged surface: 191.829 | Volume: 218.25 | |||
| Hydrophobic surface: 106.206 | Hydrophilic surface: 352.417 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 0 | ||||
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