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


ACROSORGANICS-ZINC00035812

 MMsINC code: MMs00002887
Type: Neutral
Formula: C11H7BrO2
SMILES:   Brc1ccc(cc1)-c1oc(cc1)C=O
InChI:   InChI=1/C11H7BrO2/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-7H

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)=38.6816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.079 g/mol  logS: -4.62813  SlogP: 3.5216  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.39364e-07  Sterimol/B1: 2.1636  Sterimol/B2: 2.1684  Sterimol/B3: 2.72726
  Sterimol/B4: 5.11516  Sterimol/L: 14.0483 
 
 Surface and Volume Properties
  Accessible surface: 411.644  Positive charged surface: 175.15  Negative charged surface: 236.495  Volume: 196.75
  Hydrophobic surface: 338.227  Hydrophilic surface: 73.417
 
 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.