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


ACROSORGANICS-ZINC00000900

 MMsINC code: MMs00002570
Type: Neutral
Formula: C9H7BrO
SMILES:   Br\C(=C/c1ccccc1)\C=O
InChI:   InChI=1/C9H7BrO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H/b9-6-

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)=57.1905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.058 g/mol  logS: -3.05589  SlogP: 2.7302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0292481  Sterimol/B1: 2.43365  Sterimol/B2: 3.3107  Sterimol/B3: 3.63278
  Sterimol/B4: 4.13827  Sterimol/L: 11.5336 
 
 Surface and Volume Properties
  Accessible surface: 352.932  Positive charged surface: 161.074  Negative charged surface: 191.858  Volume: 164.625
  Hydrophobic surface: 292.189  Hydrophilic surface: 60.743
 
 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.