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| SMILES: | O=C([O-])C(NC(=O)NC(CC)C)Cc1ccccc1 |
| InChI: | InChI=1/C14H20N2O3/c1-3-10(2)15-14(19)16-12(13(17)18)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)=13.0647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 263.317 g/mol | logS: -2.54618 | SlogP: 0.44527 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.178674 | Sterimol/B1: 2.27305 | Sterimol/B2: 3.90153 | Sterimol/B3: 4.79051 | |||
| Sterimol/B4: 7.42249 | Sterimol/L: 11.3723 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 489.397 | Positive charged surface: 296.831 | Negative charged surface: 192.565 | Volume: 266.25 | |||
| Hydrophobic surface: 330.573 | Hydrophilic surface: 158.824 | |||||
| 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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