 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | FC(F)(F)c1ccc(cc1)C([NH+]1CCCCC1C(O)=O)c1cc(OC)ccc1 |
| InChI: | InChI=1/C21H22F3NO3/c1-28-17-6-4-5-15(13-17)19(25-12-3-2-7-18(25)20(26)27)14-8-10-16(11-9-14)21(22,23)24/h4-6,8-11,13,18-19H,2-3,7,12H2,1H3,(H,26,27)/p+1/t18-,19-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=79.8856 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.413 g/mol | logS: -4.85676 | SlogP: 3.7324 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165947 | Sterimol/B1: 3.00587 | Sterimol/B2: 5.25651 | Sterimol/B3: 6.16728 | |||
| Sterimol/B4: 7.52132 | Sterimol/L: 13.9611 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.718 | Positive charged surface: 372.06 | Negative charged surface: 239.658 | Volume: 357.875 | |||
| Hydrophobic surface: 443.832 | Hydrophilic surface: 167.886 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
