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| SMILES: | O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)CCCC(=O)[O-])Cc1ccccc1 |
| InChI: | InChI=1/C20H21N3O6/c24-18(7-4-8-19(25)26)22-17(13-14-5-2-1-3-6-14)20(27)21-15-9-11-16(12-10-15)23(28)29/h1-3,5-6,9-12,17H,4,7-8,13H2,(H,21,27)(H,22,24)(H,25,26)/p-1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.8433 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.395 g/mol | logS: -4.60104 | SlogP: 1.18097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0744685 | Sterimol/B1: 3.24537 | Sterimol/B2: 3.50586 | Sterimol/B3: 4.24491 | |||
| Sterimol/B4: 10.0994 | Sterimol/L: 18.0432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.717 | Positive charged surface: 334.346 | Negative charged surface: 335.372 | Volume: 363.625 | |||
| Hydrophobic surface: 436.611 | Hydrophilic surface: 233.106 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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