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| SMILES: | Fc1cc(ccc1OC)C([NH+]1CCCCC1C(O)=O)c1ccccc1C(F)(F)F |
| InChI: | InChI=1/C21H21F4NO3/c1-29-18-10-9-13(12-16(18)22)19(26-11-5-4-8-17(26)20(27)28)14-6-2-3-7-15(14)21(23,24)25/h2-3,6-7,9-10,12,17,19H,4-5,8,11H2,1H3,(H,27,28)/p+1/t17-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=79.9348 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.403 g/mol | logS: -5.15174 | SlogP: 3.8715 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.26178 | Sterimol/B1: 4.30314 | Sterimol/B2: 4.57694 | Sterimol/B3: 6.09894 | |||
| Sterimol/B4: 6.34072 | Sterimol/L: 14.06 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.295 | Positive charged surface: 358.609 | Negative charged surface: 234.686 | Volume: 359.5 | |||
| Hydrophobic surface: 450.487 | Hydrophilic surface: 142.808 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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