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| SMILES: | Fc1ccccc1C[NH+]1CCC2(O)C(CCCC2)C1c1cc(OCC)c(O)cc1 |
| InChI: | InChI=1/C24H30FNO3/c1-2-29-22-15-17(10-11-21(22)27)23-19-8-5-6-12-24(19,28)13-14-26(23)16-18-7-3-4-9-20(18)25/h3-4,7,9-11,15,19,23,27-28H,2,5-6,8,12-14,16H2,1H3/p+1/t19-,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.6324 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.514 g/mol | logS: -4.80423 | SlogP: 3.7431 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.22252 | Sterimol/B1: 2.57927 | Sterimol/B2: 2.88202 | Sterimol/B3: 6.75847 | |||
| Sterimol/B4: 9.03936 | Sterimol/L: 15.7626 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.113 | Positive charged surface: 463.05 | Negative charged surface: 192.063 | Volume: 400.75 | |||
| Hydrophobic surface: 550.476 | Hydrophilic surface: 104.637 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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