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| SMILES: | Clc1ccccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NCCCC(=O)[O-] |
| InChI: | InChI=1/C21H21ClN2O5/c1-29-15-10-8-14(9-11-15)13-18(21(28)23-12-4-7-19(25)26)24-20(27)16-5-2-3-6-17(16)22/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)/p-1/b18-13+ |
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Potential Energy Epot(MMFF94)=72.178 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.853 g/mol | logS: -5.1675 | SlogP: 1.7658 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0503125 | Sterimol/B1: 3.39377 | Sterimol/B2: 3.65651 | Sterimol/B3: 3.8942 | |||
| Sterimol/B4: 6.82753 | Sterimol/L: 18.5655 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.578 | Positive charged surface: 358.429 | Negative charged surface: 286.15 | Volume: 378.625 | |||
| Hydrophobic surface: 493.32 | Hydrophilic surface: 151.258 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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