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| SMILES: | Fc1cc(ccc1)C(CC(=O)NCCCCC)c1c2c(n(c1)C)cccc2 |
| InChI: | InChI=1/C23H27FN2O/c1-3-4-7-13-25-23(27)15-20(17-9-8-10-18(24)14-17)21-16-26(2)22-12-6-5-11-19(21)22/h5-6,8-12,14,16,20H,3-4,7,13,15H2,1-2H3,(H,25,27)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.1523 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.48 g/mol | logS: -5.15517 | SlogP: 5.505 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106015 | Sterimol/B1: 3.75321 | Sterimol/B2: 4.69579 | Sterimol/B3: 5.02738 | |||
| Sterimol/B4: 7.7492 | Sterimol/L: 19.1683 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.611 | Positive charged surface: 457.209 | Negative charged surface: 224.665 | Volume: 376.5 | |||
| Hydrophobic surface: 619.55 | Hydrophilic surface: 67.061 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.