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| SMILES: | Fc1cc(ccc1)\C=C\C(OCC(=O)NC1CCCC(C)C1C)=O |
| InChI: | InChI=1/C19H24FNO3/c1-13-5-3-8-17(14(13)2)21-18(22)12-24-19(23)10-9-15-6-4-7-16(20)11-15/h4,6-7,9-11,13-14,17H,3,5,8,12H2,1-2H3,(H,21,22)/b10-9+/t13-,14+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=59.1531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.403 g/mol | logS: -4.92811 | SlogP: 3.323 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.029874 | Sterimol/B1: 2.89075 | Sterimol/B2: 3.12704 | Sterimol/B3: 4.23849 | |||
| Sterimol/B4: 5.15159 | Sterimol/L: 20.4978 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.35 | Positive charged surface: 379.199 | Negative charged surface: 243.151 | Volume: 329.125 | |||
| Hydrophobic surface: 502.07 | Hydrophilic surface: 120.28 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.