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| SMILES: | O=C(\C=C(\O)/NCC(=O)NC(CCC(=O)N)C(=O)[O-])C |
| InChI: | InChI=1/C11H17N3O6/c1-6(15)4-9(17)13-5-10(18)14-7(11(19)20)2-3-8(12)16/h4,7,13,17H,2-3,5H2,1H3,(H2,12,16)(H,14,18)(H,19,20)/p-1/b9-4+/t7-/m1/s1 |
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Potential Energy Epot(MMFF94)=20.025 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 286.264 g/mol | logS: -0.72316 | SlogP: -2.9354 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0953653 | Sterimol/B1: 2.27009 | Sterimol/B2: 4.57085 | Sterimol/B3: 5.27342 | |||
| Sterimol/B4: 5.37329 | Sterimol/L: 15.7856 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.877 | Positive charged surface: 311.645 | Negative charged surface: 221.232 | Volume: 250.75 | |||
| Hydrophobic surface: 219.931 | Hydrophilic surface: 312.946 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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