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| SMILES: | Clc1cc([N+](=O)[O-])ccc1NC(=O)N(CC(O)c1ccccc1)C1CCCCC1 |
| InChI: | InChI=1/C21H24ClN3O4/c22-18-13-17(25(28)29)11-12-19(18)23-21(27)24(16-9-5-2-6-10-16)14-20(26)15-7-3-1-4-8-15/h1,3-4,7-8,11-13,16,20,26H,2,5-6,9-10,14H2,(H,23,27)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=103.248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.893 g/mol | logS: -5.88322 | SlogP: 5.2439 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0663322 | Sterimol/B1: 3.12482 | Sterimol/B2: 3.59063 | Sterimol/B3: 3.79358 | |||
| Sterimol/B4: 9.87804 | Sterimol/L: 18.0038 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.349 | Positive charged surface: 338.772 | Negative charged surface: 318.578 | Volume: 379.625 | |||
| Hydrophobic surface: 530.267 | Hydrophilic surface: 127.082 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.