 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1ccc(cc1)COCC(O)CN(C)C1CCCc2c1cccc2 |
| InChI: | InChI=1/C21H26ClNO2/c1-23(21-8-4-6-17-5-2-3-7-20(17)21)13-19(24)15-25-14-16-9-11-18(22)12-10-16/h2-3,5,7,9-12,19,21,24H,4,6,8,13-15H2,1H3/t19-,21+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=92.6945 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.897 g/mol | logS: -4.59948 | SlogP: 4.58877 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0767539 | Sterimol/B1: 2.18701 | Sterimol/B2: 2.33096 | Sterimol/B3: 5.50795 | |||
| Sterimol/B4: 8.35784 | Sterimol/L: 18.6532 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.149 | Positive charged surface: 405.955 | Negative charged surface: 233.194 | Volume: 360.125 | |||
| Hydrophobic surface: 598.777 | Hydrophilic surface: 40.372 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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 | ||||
|
Ions/Tautomers related molecules
