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


OAKWOOD-ZINC02545219

 MMsINC code: MMs02545660
Type: Neutral
Formula: C7H6BrClO
SMILES:   Brc1ccc(OC)cc1Cl
InChI:   InChI=1/C7H6BrClO/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3

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)=32.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.481 g/mol  logS: -3.25994  SlogP: 3.1111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210423  Sterimol/B1: 2.37476  Sterimol/B2: 2.37534  Sterimol/B3: 4.05124
  Sterimol/B4: 4.94445  Sterimol/L: 11.3652 
 
 Surface and Volume Properties
  Accessible surface: 348.749  Positive charged surface: 147.277  Negative charged surface: 201.472  Volume: 160.125
  Hydrophobic surface: 337.967  Hydrophilic surface: 10.782
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.