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


ACROSORGANICS-ZINC02518628

 MMsINC code: MMs00013906
Type: Neutral
Formula: C9H9BrO
SMILES:   Brc1ccccc1CC(=O)C
InChI:   InChI=1/C9H9BrO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3

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)=32.4233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.074 g/mol  logS: -2.84901  SlogP: 2.58057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0818918  Sterimol/B1: 2.90328  Sterimol/B2: 3.36956  Sterimol/B3: 3.67997
  Sterimol/B4: 4.8992  Sterimol/L: 10.9797 
 
 Surface and Volume Properties
  Accessible surface: 359.966  Positive charged surface: 171.597  Negative charged surface: 188.368  Volume: 170.75
  Hydrophobic surface: 332.054  Hydrophilic surface: 27.912
 
 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.