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| SMILES: | O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(NC(=O)Nc2ccccc2)C1 |
| InChI: | InChI=1/C26H25N3O6/c30-25(27-17-7-3-1-4-8-17)29-21-15-32-24-22(16-33-23(21)24)35-26(31)28-18-11-13-20(14-12-18)34-19-9-5-2-6-10-19/h1-14,21-24H,15-16H2,(H,28,31)(H2,27,29,30)/t21-,22+,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=127.751 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.501 g/mol | logS: -5.86711 | SlogP: 4.3839 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0214067 | Sterimol/B1: 3.19873 | Sterimol/B2: 4.07447 | Sterimol/B3: 4.24321 | |||
| Sterimol/B4: 5.06897 | Sterimol/L: 26.5342 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.004 | Positive charged surface: 514.771 | Negative charged surface: 286.233 | Volume: 437.625 | |||
| Hydrophobic surface: 658.616 | Hydrophilic surface: 142.388 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.