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| SMILES: | O=C(NC(C(=O)[O-])C)C(NC(=O)C(NC=O)C)C |
| InChI: | InChI=1/C10H17N3O5/c1-5(11-4-14)8(15)12-6(2)9(16)13-7(3)10(17)18/h4-7H,1-3H3,(H,11,14)(H,12,15)(H,13,16)(H,17,18)/p-1/t5-,6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=36.5306 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 258.254 g/mol | logS: -1.24245 | SlogP: -3.1198 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0468619 | Sterimol/B1: 2.08229 | Sterimol/B2: 2.71814 | Sterimol/B3: 3.33826 | |||
| Sterimol/B4: 6.15929 | Sterimol/L: 16.1685 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.661 | Positive charged surface: 299.716 | Negative charged surface: 192.945 | Volume: 233 | |||
| Hydrophobic surface: 209.019 | Hydrophilic surface: 283.642 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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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