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


PUBCHEM-ZINC00400033

 MMsINC code: MMs02675372
Type: Neutral
Formula: C12H8Br2O
SMILES:   Brc1ccccc1Oc1ccccc1Br
InChI:   InChI=1/C12H8Br2O/c13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8H

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)=56.7983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.003 g/mol  logS: -5.34837  SlogP: 5.0039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154827  Sterimol/B1: 2.41138  Sterimol/B2: 4.22361  Sterimol/B3: 5.09185
  Sterimol/B4: 6.12297  Sterimol/L: 12.1184 
 
 Surface and Volume Properties
  Accessible surface: 437.508  Positive charged surface: 160.831  Negative charged surface: 276.678  Volume: 231.75
  Hydrophobic surface: 437.508  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.