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


PUBCHEM-ZINC05441121

 MMsINC code: MMs03269829
Type: Neutral
Formula: C11H11Cl5O
SMILES:   Clc1c(OCCC(C)C)c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C11H11Cl5O/c1-5(2)3-4-17-11-9(15)7(13)6(12)8(14)10(11)16/h5H,3-4H2,1-2H3

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)=54.2855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.473 g/mol  logS: -6.66613  SlogP: 6.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610406  Sterimol/B1: 2.98901  Sterimol/B2: 3.36774  Sterimol/B3: 4.34532
  Sterimol/B4: 5.38107  Sterimol/L: 14.7025 
 
 Surface and Volume Properties
  Accessible surface: 497.734  Positive charged surface: 181.963  Negative charged surface: 315.771  Volume: 262.375
  Hydrophobic surface: 453.281  Hydrophilic surface: 44.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.