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| SMILES: | Fc1cc(NC(=O)N(CC(O)c2ccccc2)C2CCCCC2)ccc1 |
| InChI: | InChI=1/C21H25FN2O2/c22-17-10-7-11-18(14-17)23-21(26)24(19-12-5-2-6-13-19)15-20(25)16-8-3-1-4-9-16/h1,3-4,7-11,14,19-20,25H,2,5-6,12-13,15H2,(H,23,26)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.3808 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.441 g/mol | logS: -4.65368 | SlogP: 4.8214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0805774 | Sterimol/B1: 3.26264 | Sterimol/B2: 3.64688 | Sterimol/B3: 3.79987 | |||
| Sterimol/B4: 9.37703 | Sterimol/L: 16.4369 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.01 | Positive charged surface: 371.16 | Negative charged surface: 238.85 | Volume: 349.25 | |||
| Hydrophobic surface: 560.802 | Hydrophilic surface: 49.208 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.