 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1ccccc1CN1CCC2(O)C(CCCC2)C1c1ccccc1OCC |
| InChI: | InChI=1/C24H30ClNO2/c1-2-28-22-13-6-4-10-19(22)23-20-11-7-8-14-24(20,27)15-16-26(23)17-18-9-3-5-12-21(18)25/h3-6,9-10,12-13,20,23,27H,2,7-8,11,14-17H2,1H3/t20-,23-,24-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=111.467 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.962 g/mol | logS: -5.62988 | SlogP: 5.9689 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.318909 | Sterimol/B1: 2.12243 | Sterimol/B2: 5.85139 | Sterimol/B3: 5.98059 | |||
| Sterimol/B4: 8.75508 | Sterimol/L: 13.9098 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.483 | Positive charged surface: 381.941 | Negative charged surface: 227.541 | Volume: 395.375 | |||
| Hydrophobic surface: 555.999 | Hydrophilic surface: 53.484 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
