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| SMILES: | O=C(NC(C)(C)C)c1cc(NC(=O)CCCC(=O)[O-])ccc1 |
| InChI: | InChI=1/C16H22N2O4/c1-16(2,3)18-15(22)11-6-4-7-12(10-11)17-13(19)8-5-9-14(20)21/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,19)(H,18,22)(H,20,21)/p-1 |
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Potential Energy Epot(MMFF94)=37.0856 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.354 g/mol | logS: -2.93663 | SlogP: 1.0736 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0396964 | Sterimol/B1: 2.12906 | Sterimol/B2: 3.50625 | Sterimol/B3: 4.82732 | |||
| Sterimol/B4: 6.01207 | Sterimol/L: 19.0976 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.355 | Positive charged surface: 350.934 | Negative charged surface: 235.421 | Volume: 299.875 | |||
| Hydrophobic surface: 369.194 | Hydrophilic surface: 217.161 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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