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| SMILES: | Clc1cc(Cl)ccc1OCCCC(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C19H19Cl2NO4/c20-14-8-9-17(15(21)12-14)26-10-4-7-18(23)22-16(19(24)25)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,16H,4,7,10-11H2,(H,22,23)(H,24,25)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.6389 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.262 g/mol | logS: -5.24576 | SlogP: 2.62977 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0614204 | Sterimol/B1: 2.51964 | Sterimol/B2: 3.39096 | Sterimol/B3: 4.5632 | |||
| Sterimol/B4: 9.02302 | Sterimol/L: 18.5369 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.445 | Positive charged surface: 318.542 | Negative charged surface: 339.903 | Volume: 353.25 | |||
| Hydrophobic surface: 545.244 | Hydrophilic surface: 113.201 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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