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| SMILES: | O=C(NC(CC(=O)N)C(=O)[O-])C([NH3+])CCC(=O)[O-] |
| InChI: | InChI=1/C9H15N3O6/c10-4(1-2-7(14)15)8(16)12-5(9(17)18)3-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/p-1/t4-,5-/m1/s1 |
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Potential Energy Epot(MMFF94)=15.6904 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: 0.0923395 | Sterimol/B1: 2.89317 | Sterimol/B2: 3.3014 | Sterimol/B3: 4.55691 | |||
| Sterimol/B4: 4.61802 | Sterimol/L: 13.1522 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 464.274 | Positive charged surface: 265.682 | Negative charged surface: 198.591 | Volume: 219.375 | |||
| Hydrophobic surface: 105.879 | Hydrophilic surface: 358.395 | |||||
| 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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