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| SMILES: | OC(C(NC(=O)c1ccccc1)C(=O)[O-])CCC |
| InChI: | InChI=1/C13H17NO4/c1-2-6-10(15)11(13(17)18)14-12(16)9-7-4-3-5-8-9/h3-5,7-8,10-11,15H,2,6H2,1H3,(H,14,16)(H,17,18)/p-1/t10-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=41.119 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 250.274 g/mol | logS: -2.62896 | SlogP: -0.3041 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148916 | Sterimol/B1: 2.04871 | Sterimol/B2: 3.65169 | Sterimol/B3: 4.20398 | |||
| Sterimol/B4: 8.56808 | Sterimol/L: 13.1322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.306 | Positive charged surface: 269.989 | Negative charged surface: 209.316 | Volume: 240.875 | |||
| Hydrophobic surface: 319.624 | Hydrophilic surface: 159.682 | |||||
| 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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