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


PUBCHEM-ZINC02011646

 MMsINC code: MMs02849641
Type: Neutral
Formula: C10H10Br2O2
SMILES:   BrC=1C(=O)C(C)=C(Br)C(=O)C=1C(C)C
InChI:   InChI=1/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3

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)=43.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.996 g/mol  logS: -4.79622  SlogP: 3.3299  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124385  Sterimol/B1: 3.62264  Sterimol/B2: 3.62598  Sterimol/B3: 4.87278
  Sterimol/B4: 5.40035  Sterimol/L: 10.9801 
 
 Surface and Volume Properties
  Accessible surface: 416.612  Positive charged surface: 163.976  Negative charged surface: 252.636  Volume: 219.875
  Hydrophobic surface: 325.371  Hydrophilic surface: 91.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.