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


ACROSORGANICS-ZINC00028146

 MMsINC code: MMs00002804
Type: Neutral
Formula: C8H6Br2O
SMILES:   Brc1ccc(cc1)C(=O)CBr
InChI:   InChI=1/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2

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)=36.6914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.943 g/mol  logS: -3.87371  SlogP: 3.0267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0173728  Sterimol/B1: 2.37322  Sterimol/B2: 2.37589  Sterimol/B3: 2.5189
  Sterimol/B4: 5.17747  Sterimol/L: 13.1361 
 
 Surface and Volume Properties
  Accessible surface: 382.01  Positive charged surface: 114.411  Negative charged surface: 267.599  Volume: 183.125
  Hydrophobic surface: 258.055  Hydrophilic surface: 123.955
 
 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.