logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC04723662

 MMsINC code: MMs00779846
Type: Neutral
Formula: C20H17ClN2O5
SMILES:   Clc1ccc(NC(=O)\C(=C/c2cc(OCC)c(OCC(O)=O)cc2)\C#N)cc1
InChI:   InChI=1/C20H17ClN2O5/c1-2-27-18-10-13(3-8-17(18)28-12-19(24)25)9-14(11-22)20(26)23-16-6-4-15(21)5-7-16/h3-10H,2,12H2,1H3,(H,23,26)(H,24,25)/b14-9-

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=113.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.818 g/mol  logS: -5.40575  SlogP: 3.74778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151087  Sterimol/B1: 2.77274  Sterimol/B2: 4.431  Sterimol/B3: 5.89089
  Sterimol/B4: 9.21928  Sterimol/L: 15.7792 
 
 Surface and Volume Properties
  Accessible surface: 684.35  Positive charged surface: 374.862  Negative charged surface: 309.489  Volume: 358.75
  Hydrophobic surface: 454.626  Hydrophilic surface: 229.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00779847
CHEMBRIDGE-ZINC04723662