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| SMILES: | O=C(NC(C/C(/NC(=O)c1ccccc1)=C\NC(=O)c1ccccc1)C(=O)[O-])c1ccc cc1 |
| InChI: | InChI=1/C26H23N3O5/c30-23(18-10-4-1-5-11-18)27-17-21(28-24(31)19-12-6-2-7-13-19)16-22(26(33)34)29-25(32)20-14-8-3-9-15-20/h1-15,17,22H,16H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/p-1/b21-17+/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=98.6913 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.478 g/mol | logS: -5.88828 | SlogP: 1.6264 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.06446 | Sterimol/B1: 3.57721 | Sterimol/B2: 4.28492 | Sterimol/B3: 5.25855 | |||
| Sterimol/B4: 7.30615 | Sterimol/L: 18.1303 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.48 | Positive charged surface: 380.785 | Negative charged surface: 350.695 | Volume: 433.875 | |||
| Hydrophobic surface: 591.272 | Hydrophilic surface: 140.208 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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