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| SMILES: | O=C1N(C(C(=O)NC(CC(C)C)C(=O)[O-])C)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C17H21N3O5/c1-9(2)8-13(16(23)24)18-14(21)10(3)20-15(22)11-6-4-5-7-12(11)19-17(20)25/h4-7,9-10,13H,8H2,1-3H3,(H,18,21)(H,19,25)(H,23,24)/p-1/t10-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=37.9338 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.363 g/mol | logS: -4.1474 | SlogP: 0.3436 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123194 | Sterimol/B1: 2.53341 | Sterimol/B2: 4.16612 | Sterimol/B3: 4.23269 | |||
| Sterimol/B4: 7.31582 | Sterimol/L: 15.72 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.166 | Positive charged surface: 332.863 | Negative charged surface: 249.303 | Volume: 319.75 | |||
| Hydrophobic surface: 342.266 | Hydrophilic surface: 239.9 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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