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


NCID-ZINC01705934

 MMsINC code: MMs02334381
Type: Neutral
Formula: C13H6Br2O
SMILES:   Brc1cc2c(cc1Br)-c1c(cccc1)C2=O
InChI:   InChI=1/C13H6Br2O/c14-11-5-9-7-3-1-2-4-8(7)13(16)10(9)6-12(11)15/h1-6H

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)=64.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.998 g/mol  logS: -6.41935  SlogP: 4.423  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.79167e-08  Sterimol/B1: 2.16457  Sterimol/B2: 2.16793  Sterimol/B3: 3.41665
  Sterimol/B4: 5.98878  Sterimol/L: 13.4922 
 
 Surface and Volume Properties
  Accessible surface: 439.06  Positive charged surface: 134.933  Negative charged surface: 292.602  Volume: 232.375
  Hydrophobic surface: 393.041  Hydrophilic surface: 46.019
 
 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.