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| SMILES: | OC(=O)C(NC(=O)CN/C(/O)=C\C(=O)C)CCC(=O)N |
| 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)/b9-4+/t7-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.0516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 287.272 g/mol | logS: -0.46271 | SlogP: -1.6007 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0856306 | Sterimol/B1: 2.48467 | Sterimol/B2: 4.65924 | Sterimol/B3: 5.4597 | |||
| Sterimol/B4: 5.71878 | Sterimol/L: 15.8673 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.541 | Positive charged surface: 345.891 | Negative charged surface: 190.65 | Volume: 251.375 | |||
| Hydrophobic surface: 221.95 | Hydrophilic surface: 314.591 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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