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| SMILES: | O=C(N)CNC(C[NH2+]C(CC(=O)[O-])C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C9H15N3O7/c10-6(13)3-12-5(9(18)19)2-11-4(8(16)17)1-7(14)15/h4-5,11-12H,1-3H2,(H2,10,13)(H,14,15)(H,16,17)(H,18,19)/p-2/t4-,5+/m0/s1 |
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Potential Energy Epot(MMFF94)=15.8765 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 275.217 g/mol | logS: -0.02938 | SlogP: -7.9983 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127194 | Sterimol/B1: 2.97029 | Sterimol/B2: 3.60221 | Sterimol/B3: 3.84171 | |||
| Sterimol/B4: 6.90739 | Sterimol/L: 12.0449 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 441.568 | Positive charged surface: 224.647 | Negative charged surface: 216.921 | Volume: 222.75 | |||
| Hydrophobic surface: 113.64 | Hydrophilic surface: 327.928 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | 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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