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| SMILES: | OC(C(NC(=O)CCC)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C13H17NO4/c1-2-6-10(15)14-11(13(17)18)12(16)9-7-4-3-5-8-9/h3-5,7-8,11-12,16H,2,6H2,1H3,(H,14,15)(H,17,18)/p-1/t11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=33.2675 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 250.274 g/mol | logS: -2.30911 | SlogP: -0.1497 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170994 | Sterimol/B1: 3.47306 | Sterimol/B2: 3.61779 | Sterimol/B3: 5.15459 | |||
| Sterimol/B4: 6.34809 | Sterimol/L: 11.6562 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 471.925 | Positive charged surface: 279.381 | Negative charged surface: 192.545 | Volume: 238.125 | |||
| Hydrophobic surface: 310.748 | Hydrophilic surface: 161.177 | |||||
| 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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