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


PUBCHEM-ZINC01258750

 MMsINC code: MMs02792139
Type: Neutral
Formula: C13H9BrO
SMILES:   Brc1cc(ccc1)-c1ccccc1C=O
InChI:   InChI=1/C13H9BrO/c14-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-15/h1-9H

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)=56.6268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.118 g/mol  logS: -4.90776  SlogP: 3.9286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0732786  Sterimol/B1: 2.86728  Sterimol/B2: 3.51537  Sterimol/B3: 3.53268
  Sterimol/B4: 5.13225  Sterimol/L: 12.1587 
 
 Surface and Volume Properties
  Accessible surface: 422.475  Positive charged surface: 171.142  Negative charged surface: 247.15  Volume: 214.875
  Hydrophobic surface: 368.351  Hydrophilic surface: 54.124
 
 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.