 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1cc(C[NH+]2Cc3c(CC2C(=O)NCC2OCCC2)cccc3)c(O)cc1 |
| InChI: | InChI=1/C22H25ClN2O3/c23-18-7-8-21(26)17(10-18)14-25-13-16-5-2-1-4-15(16)11-20(25)22(27)24-12-19-6-3-9-28-19/h1-2,4-5,7-8,10,19-20,26H,3,6,9,11-14H2,(H,24,27)/p+1/t19-,20+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=62.3415 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.914 g/mol | logS: -4.42364 | SlogP: 2.38337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102097 | Sterimol/B1: 2.52999 | Sterimol/B2: 4.00696 | Sterimol/B3: 4.02282 | |||
| Sterimol/B4: 12.463 | Sterimol/L: 15.8483 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.822 | Positive charged surface: 445.426 | Negative charged surface: 244.396 | Volume: 385.625 | |||
| Hydrophobic surface: 619.733 | Hydrophilic surface: 70.089 | |||||
| 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 | ||||
|
