 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Fc1ccccc1C[NH+]1CCC2(O)C(CCCC2)C1c1cc(OC)c(O)cc1 |
| InChI: | InChI=1/C23H28FNO3/c1-28-21-14-16(9-10-20(21)26)22-18-7-4-5-11-23(18,27)12-13-25(22)15-17-6-2-3-8-19(17)24/h2-3,6,8-10,14,18,22,26-27H,4-5,7,11-13,15H2,1H3/p+1/t18-,22-,23-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=62.9205 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.487 g/mol | logS: -4.47702 | SlogP: 3.353 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.232446 | Sterimol/B1: 2.22443 | Sterimol/B2: 3.01284 | Sterimol/B3: 6.59519 | |||
| Sterimol/B4: 9.56714 | Sterimol/L: 14.4285 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.391 | Positive charged surface: 451.914 | Negative charged surface: 172.477 | Volume: 379.125 | |||
| Hydrophobic surface: 536.916 | Hydrophilic surface: 87.475 | |||||
| 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 | ||||
|
