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| SMILES: | Fc1cc(ccc1OC)C([NH+]1CCCC1C(O)=O)c1cc(OC)ccc1 |
| InChI: | InChI=1/C20H22FNO4/c1-25-15-6-3-5-13(11-15)19(22-10-4-7-17(22)20(23)24)14-8-9-18(26-2)16(21)12-14/h3,5-6,8-9,11-12,17,19H,4,7,10H2,1-2H3,(H,23,24)/p+1/t17-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.9933 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.405 g/mol | logS: -3.9438 | SlogP: 2.1597 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.169931 | Sterimol/B1: 2.27407 | Sterimol/B2: 2.68483 | Sterimol/B3: 5.44464 | |||
| Sterimol/B4: 10.467 | Sterimol/L: 15.1995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.772 | Positive charged surface: 435.488 | Negative charged surface: 175.284 | Volume: 346.75 | |||
| Hydrophobic surface: 515.837 | Hydrophilic surface: 94.935 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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