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| SMILES: | Fc1ccc(cc1)C1[NH+](CCC2(O)C1CCCC2)CC(=O)Nc1ccc(cc1C)C |
| InChI: | InChI=1/C25H31FN2O2/c1-17-6-11-22(18(2)15-17)27-23(29)16-28-14-13-25(30)12-4-3-5-21(25)24(28)19-7-9-20(26)10-8-19/h6-11,15,21,24,30H,3-5,12-14,16H2,1-2H3,(H,27,29)/p+1/t21-,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.4898 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.541 g/mol | logS: -5.65151 | SlogP: 3.42774 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140886 | Sterimol/B1: 3.01761 | Sterimol/B2: 3.27769 | Sterimol/B3: 6.05636 | |||
| Sterimol/B4: 8.36735 | Sterimol/L: 17.5385 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.582 | Positive charged surface: 464.59 | Negative charged surface: 230.992 | Volume: 417.875 | |||
| Hydrophobic surface: 635.813 | Hydrophilic surface: 59.769 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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