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


ACROSORGANICS-ZINC00142254

 MMsINC code: MMs00004483
Type: Neutral
Formula: C7H4Br2O2
SMILES:   Brc1cc(cc(Br)c1)C(O)=O
InChI:   InChI=1/C7H4Br2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)

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)=15.6075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.915 g/mol  logS: -3.53506  SlogP: 2.9098  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.51898e-07  Sterimol/B1: 2.1659  Sterimol/B2: 2.16734  Sterimol/B3: 3.435
  Sterimol/B4: 6.50548  Sterimol/L: 10.1334 
 
 Surface and Volume Properties
  Accessible surface: 369.444  Positive charged surface: 98.2399  Negative charged surface: 271.204  Volume: 171.125
  Hydrophobic surface: 272.541  Hydrophilic surface: 96.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00004484
ACROSORGANICS-ZINC00142254