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


PUBCHEM-ZINC03127265

 MMsINC code: MMs02997855
Type: Neutral
Formula: C20H14ClNO2
SMILES:   Clc1cc(\C=N\c2ccc(cc2)C(=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C20H14ClNO2/c21-17-8-11-19(23)16(12-17)13-22-18-9-6-15(7-10-18)20(24)14-4-2-1-3-5-14/h1-13,23H/b22-13+

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)=109.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.79 g/mol  logS: -5.75477  SlogP: 5.0272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335217  Sterimol/B1: 2.99962  Sterimol/B2: 3.24245  Sterimol/B3: 3.96949
  Sterimol/B4: 6.60989  Sterimol/L: 18.2064 
 
 Surface and Volume Properties
  Accessible surface: 586.874  Positive charged surface: 290.136  Negative charged surface: 296.738  Volume: 313.625
  Hydrophobic surface: 500.232  Hydrophilic surface: 86.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.