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| SMILES: | O=C(NCC(=O)[O-])C(NC(=O)CCC([NH3+])C(=O)[O-])CC |
| InChI: | InChI=1/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=29.7366 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.28 g/mol | logS: -0.7279 | SlogP: -5.1121 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0413543 | Sterimol/B1: 2.41705 | Sterimol/B2: 3.08611 | Sterimol/B3: 3.30714 | |||
| Sterimol/B4: 6.90892 | Sterimol/L: 17.6541 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.853 | Positive charged surface: 326.689 | Negative charged surface: 209.164 | Volume: 257.5 | |||
| Hydrophobic surface: 204.89 | Hydrophilic surface: 330.963 | |||||
| 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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