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


ASINEX-ZINC00826332

 MMsINC code: MMs00183141
Type: Neutral
Formula: C13H8Br2O3
SMILES:   Brc1c(O)c(cc(Br)c1O)C(=O)c1ccccc1
InChI:   InChI=1/C13H8Br2O3/c14-9-6-8(12(17)10(15)13(9)18)11(16)7-4-2-1-3-5-7/h1-6,17-18H

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)=78.4381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.012 g/mol  logS: -4.91457  SlogP: 3.8538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169444  Sterimol/B1: 3.14865  Sterimol/B2: 4.0004  Sterimol/B3: 4.88361
  Sterimol/B4: 5.19012  Sterimol/L: 12.9841 
 
 Surface and Volume Properties
  Accessible surface: 487.976  Positive charged surface: 175.305  Negative charged surface: 312.671  Volume: 256.125
  Hydrophobic surface: 387.679  Hydrophilic surface: 100.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.