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| SMILES: | O=C([O-])C(N\C(=N/C(CC(C)C)C(=O)[O-])\c1ccccc1)CC(C)C |
| InChI: | InChI=1/C19H28N2O4/c1-12(2)10-15(18(22)23)20-17(14-8-6-5-7-9-14)21-16(19(24)25)11-13(3)4/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,20,21)(H,22,23)(H,24,25)/p-2/t15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=102.274 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.427 g/mol | logS: -5.2572 | SlogP: 0.352 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.333974 | Sterimol/B1: 4.70002 | Sterimol/B2: 5.50372 | Sterimol/B3: 5.68416 | |||
| Sterimol/B4: 6.65776 | Sterimol/L: 13.0642 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.772 | Positive charged surface: 332.275 | Negative charged surface: 245.497 | Volume: 352.25 | |||
| Hydrophobic surface: 354.15 | Hydrophilic surface: 223.622 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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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