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| SMILES: | Fc1cc(ccc1)C[NH+]1CCC2(O)C(CCCC2)C1c1ccccc1OCC |
| InChI: | InChI=1/C24H30FNO2/c1-2-28-22-12-4-3-10-20(22)23-21-11-5-6-13-24(21,27)14-15-26(23)17-18-8-7-9-19(25)16-18/h3-4,7-10,12,16,21,23,27H,2,5-6,11,13-15,17H2,1H3/p+1/t21-,23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=58.565 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.515 g/mol | logS: -5.16618 | SlogP: 4.0375 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.340345 | Sterimol/B1: 1.9941 | Sterimol/B2: 2.45341 | Sterimol/B3: 8.63851 | |||
| Sterimol/B4: 9.32509 | Sterimol/L: 14.9624 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.087 | Positive charged surface: 443.257 | Negative charged surface: 203.83 | Volume: 392.125 | |||
| Hydrophobic surface: 590.003 | Hydrophilic surface: 57.084 | |||||
| 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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