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| SMILES: | O=C1N(C(CC(C)C)C(=O)NC(C(=O)[O-])C)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C17H21N3O5/c1-9(2)8-13(14(21)18-10(3)16(23)24)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-/m0/s1 |
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Potential Energy Epot(MMFF94)=36.1533 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: 0.152395 | Sterimol/B1: 2.33576 | Sterimol/B2: 3.80651 | Sterimol/B3: 4.28162 | |||
| Sterimol/B4: 9.61065 | Sterimol/L: 16.1685 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.706 | Positive charged surface: 330.077 | Negative charged surface: 251.628 | Volume: 320.5 | |||
| Hydrophobic surface: 347.489 | Hydrophilic surface: 234.217 | |||||
| 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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