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| SMILES: | OCC(NC(=O)CC(CC=C)C(=O)[O-])Cc1ccccc1 |
| InChI: | InChI=1/C16H21NO4/c1-2-6-13(16(20)21)10-15(19)17-14(11-18)9-12-7-4-3-5-8-12/h2-5,7-8,13-14,18H,1,6,9-11H2,(H,17,19)(H,20,21)/p-1/t13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=18.4316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.339 g/mol | logS: -2.28968 | SlogP: 0.03847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.169915 | Sterimol/B1: 3.76137 | Sterimol/B2: 4.45556 | Sterimol/B3: 4.96738 | |||
| Sterimol/B4: 5.95982 | Sterimol/L: 12.5342 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.978 | Positive charged surface: 302.829 | Negative charged surface: 218.148 | Volume: 289.875 | |||
| Hydrophobic surface: 361.119 | Hydrophilic surface: 159.859 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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