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


ASINEX-ZINC00802085

 MMsINC code: MMs00170724
Type: Neutral
Formula: C5H2Br2O2
SMILES:   Brc1cc(oc1Br)C=O
InChI:   InChI=1/C5H2Br2O2/c6-4-1-3(2-8)9-5(4)7/h1-2H

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)=15.2033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.877 g/mol  logS: -3.6346  SlogP: 2.6171  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.7941e-07  Sterimol/B1: 2.1664  Sterimol/B2: 2.16755  Sterimol/B3: 2.80448
  Sterimol/B4: 5.10192  Sterimol/L: 9.58513 
 
 Surface and Volume Properties
  Accessible surface: 328.995  Positive charged surface: 89.5906  Negative charged surface: 239.404  Volume: 144.875
  Hydrophobic surface: 250.132  Hydrophilic surface: 78.863
 
 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.