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


CHEMBRIDGE-ZINC02839215

 MMsINC code: MMs00723894
Type: Neutral
Formula: C14H6Cl4O4
SMILES:   Clc1c(C(OCC#C)=O)c(C(OCC#C)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C14H6Cl4O4/c1-3-5-21-13(19)7-8(14(20)22-6-4-2)10(16)12(18)11(17)9(7)15/h1-2H,5-6H2

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)=46.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.01 g/mol  logS: -6.9228  SlogP: 3.88022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172572  Sterimol/B1: 2.077  Sterimol/B2: 2.59586  Sterimol/B3: 5.01248
  Sterimol/B4: 9.94589  Sterimol/L: 13.3833 
 
 Surface and Volume Properties
  Accessible surface: 582.811  Positive charged surface: 146.636  Negative charged surface: 436.175  Volume: 293
  Hydrophobic surface: 470.773  Hydrophilic surface: 112.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.