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| SMILES: | Clc1cc(C)c(OCCCC(=O)NC(Cc2ccccc2)C(=O)[O-])cc1 |
| InChI: | InChI=1/C20H22ClNO4/c1-14-12-16(21)9-10-18(14)26-11-5-8-19(23)22-17(20(24)25)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3,(H,22,23)(H,24,25)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.1743 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.844 g/mol | logS: -4.67194 | SlogP: 2.28479 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0626482 | Sterimol/B1: 2.45635 | Sterimol/B2: 3.86381 | Sterimol/B3: 5.21749 | |||
| Sterimol/B4: 7.50765 | Sterimol/L: 18.6893 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.689 | Positive charged surface: 361.599 | Negative charged surface: 298.089 | Volume: 356.5 | |||
| Hydrophobic surface: 544.632 | Hydrophilic surface: 115.057 | |||||
| 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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