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


NCID-ZINC01591863

 MMsINC code: MMs02246403
Type: Neutral
Formula: C6H6BrO3P
SMILES:   Brc1ccc(P(O)(O)=O)cc1
InChI:   InChI=1/C6H6BrO3P/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)

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)=-27.6861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.989 g/mol  logS: -1.83527  SlogP: 0.1819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777433  Sterimol/B1: 2.45443  Sterimol/B2: 3.2396  Sterimol/B3: 3.25322
  Sterimol/B4: 4.93849  Sterimol/L: 11.5338 
 
 Surface and Volume Properties
  Accessible surface: 363.082  Positive charged surface: 130.633  Negative charged surface: 232.449  Volume: 159.25
  Hydrophobic surface: 226.014  Hydrophilic surface: 137.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.