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


CHEMBRIDGE-ZINC01917338

 MMsINC code: MMs00700099
Type: Neutral
Formula: C16H16Cl2N2O2
SMILES:   Clc1cc(NC(=O)Nc2ccc(OCCC)cc2)ccc1Cl
InChI:   InChI=1/C16H16Cl2N2O2/c1-2-9-22-13-6-3-11(4-7-13)19-16(21)20-12-5-8-14(17)15(18)10-12/h3-8,10H,2,9H2,1H3,(H2,19,20,21)

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)=66.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.222 g/mol  logS: -5.29999  SlogP: 5.4262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219539  Sterimol/B1: 2.89969  Sterimol/B2: 3.65683  Sterimol/B3: 4.10233
  Sterimol/B4: 5.088  Sterimol/L: 20.1479 
 
 Surface and Volume Properties
  Accessible surface: 595.718  Positive charged surface: 312.8  Negative charged surface: 282.918  Volume: 301.875
  Hydrophobic surface: 504.524  Hydrophilic surface: 91.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.