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| SMILES: | Fc1ccccc1C[NH+]1CCC2(O)C(CCCC2)C1c1ccccc1OC |
| InChI: | InChI=1/C23H28FNO2/c1-27-21-12-5-3-9-18(21)22-19-10-6-7-13-23(19,26)14-15-25(22)16-17-8-2-4-11-20(17)24/h2-5,8-9,11-12,19,22,26H,6-7,10,13-16H2,1H3/p+1/t19-,22+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.1202 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.488 g/mol | logS: -4.83897 | SlogP: 3.6474 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.301366 | Sterimol/B1: 2.43856 | Sterimol/B2: 3.11983 | Sterimol/B3: 6.78668 | |||
| Sterimol/B4: 8.96333 | Sterimol/L: 13.7908 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.353 | Positive charged surface: 449.085 | Negative charged surface: 167.268 | Volume: 375.875 | |||
| Hydrophobic surface: 577.003 | Hydrophilic surface: 39.35 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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