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| SMILES: | O=C1NC=C(C=C1)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-] |
| InChI: | InChI=1/C12H14N2O5/c15-9-2-1-6(4-13-9)8-5-14-11(12(18)19)7(8)3-10(16)17/h1-2,4,7-8,11,14H,3,5H2,(H,13,15)(H,16,17)(H,18,19)/p-1/t7-,8+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.7332 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 265.245 g/mol | logS: -0.81863 | SlogP: -4.3758 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.230767 | Sterimol/B1: 2.50855 | Sterimol/B2: 2.77078 | Sterimol/B3: 4.35796 | |||
| Sterimol/B4: 6.81126 | Sterimol/L: 12.6294 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 434.659 | Positive charged surface: 235.977 | Negative charged surface: 198.682 | Volume: 229.375 | |||
| Hydrophobic surface: 157.009 | Hydrophilic surface: 277.65 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | ||||
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