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| SMILES: | FC(F)(F)c1cc(NC(=O)C(OC(=O)C2CCCCC2)c2ccccc2)ccc1 |
| InChI: | InChI=1/C22H22F3NO3/c23-22(24,25)17-12-7-13-18(14-17)26-20(27)19(15-8-3-1-4-9-15)29-21(28)16-10-5-2-6-11-16/h1,3-4,7-9,12-14,16,19H,2,5-6,10-11H2,(H,26,27)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.934 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.416 g/mol | logS: -6.67411 | SlogP: 5.9157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0726931 | Sterimol/B1: 2.49921 | Sterimol/B2: 3.37167 | Sterimol/B3: 4.43925 | |||
| Sterimol/B4: 9.64592 | Sterimol/L: 18.4589 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.372 | Positive charged surface: 364.227 | Negative charged surface: 305.145 | Volume: 365.5 | |||
| Hydrophobic surface: 508.31 | Hydrophilic surface: 161.062 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.