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| SMILES: | Clc1ccc(cc1)C([NH+](Cc1ccccc1)CC(OCC)=O)C(=O)NC1CCCC1 |
| InChI: | InChI=1/C24H29ClN2O3/c1-2-30-22(28)17-27(16-18-8-4-3-5-9-18)23(19-12-14-20(25)15-13-19)24(29)26-21-10-6-7-11-21/h3-5,8-9,12-15,21,23H,2,6-7,10-11,16-17H2,1H3,(H,26,29)/p+1/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.9231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.968 g/mol | logS: -5.598 | SlogP: 3.45 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.238626 | Sterimol/B1: 2.1462 | Sterimol/B2: 4.25877 | Sterimol/B3: 5.70424 | |||
| Sterimol/B4: 13.5542 | Sterimol/L: 16.7949 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.427 | Positive charged surface: 458.883 | Negative charged surface: 284.545 | Volume: 427.75 | |||
| Hydrophobic surface: 667.098 | Hydrophilic surface: 76.329 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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