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| SMILES: | Fc1ccc(NC(=O)C2CCC(=O)N(C2c2ccc(OC)cc2)c2cc3OCOc3cc2)cc1 |
| InChI: | InChI=1/C26H23FN2O5/c1-32-20-9-2-16(3-10-20)25-21(26(31)28-18-6-4-17(27)5-7-18)11-13-24(30)29(25)19-8-12-22-23(14-19)34-15-33-22/h2-10,12,14,21,25H,11,13,15H2,1H3,(H,28,31)/t21-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=202.245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.477 g/mol | logS: -5.53478 | SlogP: 4.7815 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.194687 | Sterimol/B1: 2.54413 | Sterimol/B2: 3.72342 | Sterimol/B3: 5.5274 | |||
| Sterimol/B4: 11.2941 | Sterimol/L: 17.2933 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.51 | Positive charged surface: 430.798 | Negative charged surface: 247.713 | Volume: 412.375 | |||
| Hydrophobic surface: 568.939 | Hydrophilic surface: 109.571 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.