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| SMILES: | O=C([O-])C(NC(=O)NCc1ccccc1)C(CC)C |
| InChI: | InChI=1/C14H20N2O3/c1-3-10(2)12(13(17)18)16-14(19)15-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t10-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=10.3727 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 263.317 g/mol | logS: -2.87449 | SlogP: 0.9168 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0847291 | Sterimol/B1: 2.41363 | Sterimol/B2: 3.07511 | Sterimol/B3: 4.49806 | |||
| Sterimol/B4: 5.81168 | Sterimol/L: 16.2179 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 527.016 | Positive charged surface: 316.958 | Negative charged surface: 210.058 | Volume: 265.75 | |||
| Hydrophobic surface: 357.772 | Hydrophilic surface: 169.244 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 1 | ||||
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