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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)[O-])C(NC(=O)Nc1ccccc1)C |
| InChI: | InChI=1/C19H21N3O4/c1-13(20-19(26)21-15-10-6-3-7-11-15)17(23)22-16(18(24)25)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,22,23)(H,24,25)(H2,20,21,26)/p-1/t13-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.0606 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.386 g/mol | logS: -4.01363 | SlogP: 0.67397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0691913 | Sterimol/B1: 2.09132 | Sterimol/B2: 2.74672 | Sterimol/B3: 4.32738 | |||
| Sterimol/B4: 9.26414 | Sterimol/L: 17.6456 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.726 | Positive charged surface: 349.995 | Negative charged surface: 277.732 | Volume: 342.75 | |||
| Hydrophobic surface: 456.199 | Hydrophilic surface: 171.527 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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