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| SMILES: | O=C(Nc1cc(NC(=O)NC(C(CC)C)C(=O)[O-])ccc1)C |
| InChI: | InChI=1/C15H21N3O4/c1-4-9(2)13(14(20)21)18-15(22)17-12-7-5-6-11(8-12)16-10(3)19/h5-9,13H,4H2,1-3H3,(H,16,19)(H,20,21)(H2,17,18,22)/p-1/t9-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=23.5612 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.342 g/mol | logS: -3.1399 | SlogP: 0.9311 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0740739 | Sterimol/B1: 2.35772 | Sterimol/B2: 2.44276 | Sterimol/B3: 5.69146 | |||
| Sterimol/B4: 7.72907 | Sterimol/L: 15.4886 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.756 | Positive charged surface: 333.486 | Negative charged surface: 233.27 | Volume: 294.5 | |||
| Hydrophobic surface: 355.088 | Hydrophilic surface: 211.668 | |||||
| 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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