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


CHEMBRIDGE-ZINC04948499

 MMsINC code: MMs00812793
Type: Neutral
Formula: C6H5BrO4
SMILES:   Br\C=C/C=C(C(O)=O)C(O)=O
InChI:   InChI=1/C6H5BrO4/c7-3-1-2-4(5(8)9)6(10)11/h1-3H,(H,8,9)(H,10,11)/b3-1+

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)=25.3241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.006 g/mol  logS: -1.46373  SlogP: 1.0995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00294628  Sterimol/B1: 2.21567  Sterimol/B2: 2.22145  Sterimol/B3: 3.91739
  Sterimol/B4: 4.17132  Sterimol/L: 11.7483 
 
 Surface and Volume Properties
  Accessible surface: 352.784  Positive charged surface: 140.247  Negative charged surface: 212.537  Volume: 150.375
  Hydrophobic surface: 176.083  Hydrophilic surface: 176.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00812794
CHEMBRIDGE-ZINC04948499