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


CHEMBRIDGE-ZINC02984951

 MMsINC code: MMs00745669
Type: Neutral
Formula: C17H18Cl2O4
SMILES:   Clc1c(OCCCOc2c(OC)cccc2OC)cccc1Cl
InChI:   InChI=1/C17H18Cl2O4/c1-20-14-8-4-9-15(21-2)17(14)23-11-5-10-22-13-7-3-6-12(18)16(13)19/h3-4,6-9H,5,10-11H2,1-2H3

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)=101.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.233 g/mol  logS: -5.05109  SlogP: 4.8585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610135  Sterimol/B1: 2.35144  Sterimol/B2: 4.41951  Sterimol/B3: 4.694
  Sterimol/B4: 9.50754  Sterimol/L: 18.1085 
 
 Surface and Volume Properties
  Accessible surface: 629.566  Positive charged surface: 389.921  Negative charged surface: 239.645  Volume: 322.875
  Hydrophobic surface: 611.552  Hydrophilic surface: 18.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.