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| SMILES: | O=C(N)CC([NH2+]C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C9H14N2O7/c10-6(12)3-5(9(17)18)11-4(8(15)16)1-2-7(13)14/h4-5,11H,1-3H2,(H2,10,12)(H,13,14)(H,15,16)(H,17,18)/p-2/t4-,5-/m1/s1 |
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Potential Energy Epot(MMFF94)=19.2045 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 260.202 g/mol | logS: -0.34613 | SlogP: -6.8077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105197 | Sterimol/B1: 3.16458 | Sterimol/B2: 3.33314 | Sterimol/B3: 3.80352 | |||
| Sterimol/B4: 5.46466 | Sterimol/L: 13.4366 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 431.939 | Positive charged surface: 204.598 | Negative charged surface: 227.341 | Volume: 208.875 | |||
| Hydrophobic surface: 102.484 | Hydrophilic surface: 329.455 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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