 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1cc(C([NH+]2CCCC2C(O)=O)c2cc3c(cc2)cccc3)c(OCC)cc1 |
| InChI: | InChI=1/C24H24ClNO3/c1-2-29-22-12-11-19(25)15-20(22)23(26-13-5-8-21(26)24(27)28)18-10-9-16-6-3-4-7-17(16)14-18/h3-4,6-7,9-12,14-15,21,23H,2,5,8,13H2,1H3,(H,27,28)/p+1/t21-,23+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.5448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.921 g/mol | logS: -6.53782 | SlogP: 4.2087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.338812 | Sterimol/B1: 2.2169 | Sterimol/B2: 2.53881 | Sterimol/B3: 9.0391 | |||
| Sterimol/B4: 9.34118 | Sterimol/L: 15.4682 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.911 | Positive charged surface: 375.125 | Negative charged surface: 275.238 | Volume: 398.625 | |||
| Hydrophobic surface: 562.926 | Hydrophilic surface: 98.985 | |||||
| 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 | ||||
|
