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| SMILES: | O=C(NC(CC#N)C(=O)[O-])C(NC(=O)C[NH3+])CCC(=O)[O-] |
| InChI: | InChI=1/C11H16N4O6/c12-4-3-7(11(20)21)15-10(19)6(1-2-9(17)18)14-8(16)5-13/h6-7H,1-3,5,13H2,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.8369 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.263 g/mol | logS: -0.45821 | SlogP: -5.60842 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138447 | Sterimol/B1: 3.93409 | Sterimol/B2: 4.33814 | Sterimol/B3: 4.79544 | |||
| Sterimol/B4: 6.40421 | Sterimol/L: 12.6421 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 529.693 | Positive charged surface: 311.904 | Negative charged surface: 217.789 | Volume: 258.75 | |||
| Hydrophobic surface: 143.979 | Hydrophilic surface: 385.714 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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