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


CHEMSTAR-ZINC04545309

 MMsINC code: MMs01116713
Type: Neutral
Formula: C19H17ClN2O4
SMILES:   Clc1cc2cc(oc2cc1)C(=O)N\N=C\c1cc(OCC)c(OC)cc1
InChI:   InChI=1/C19H17ClN2O4/c1-3-25-17-8-12(4-6-16(17)24-2)11-21-22-19(23)18-10-13-9-14(20)5-7-15(13)26-18/h4-11H,3H2,1-2H3,(H,22,23)/b21-11+

Download   format file 
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)=100.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.808 g/mol  logS: -6.29866  SlogP: 4.2574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00375001  Sterimol/B1: 2.37558  Sterimol/B2: 2.38182  Sterimol/B3: 2.54128
  Sterimol/B4: 8.31553  Sterimol/L: 21.0238 
 
 Surface and Volume Properties
  Accessible surface: 661.051  Positive charged surface: 396.788  Negative charged surface: 259.25  Volume: 338.75
  Hydrophobic surface: 531.253  Hydrophilic surface: 129.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.