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


NCID-ZINC01871905

 MMsINC code: MMs02376572
Type: Neutral
Formula: C7H5BrO3
SMILES:   Brc1cc(cc(O)c1O)C=O
InChI:   InChI=1/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H

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)=36.4883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.018 g/mol  logS: -1.75748  SlogP: 1.6728  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.020816  Sterimol/B1: 2.097  Sterimol/B2: 2.49953  Sterimol/B3: 2.67553
  Sterimol/B4: 6.47319  Sterimol/L: 9.81384 
 
 Surface and Volume Properties
  Accessible surface: 341.003  Positive charged surface: 157.815  Negative charged surface: 183.188  Volume: 149.75
  Hydrophobic surface: 188.56  Hydrophilic surface: 152.443
 
 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.