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| SMILES: | Fc1ccccc1NC(=O)C1C2C1CC\C=C/CC\C=C\CC2 |
| InChI: | InChI=1/C20H24FNO/c21-17-13-9-10-14-18(17)22-20(23)19-15-11-7-5-3-1-2-4-6-8-12-16(15)19/h3-6,9-10,13-16,19H,1-2,7-8,11-12H2,(H,22,23)/b5-3-,6-4+/t15-,16-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=95.5904 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.416 g/mol | logS: -4.91233 | SlogP: 5.093 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0713385 | Sterimol/B1: 2.36129 | Sterimol/B2: 3.65672 | Sterimol/B3: 4.83299 | |||
| Sterimol/B4: 5.51106 | Sterimol/L: 16.8362 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 557.902 | Positive charged surface: 363.51 | Negative charged surface: 194.392 | Volume: 320.25 | |||
| Hydrophobic surface: 484.988 | Hydrophilic surface: 72.914 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.