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


NCID-ZINC01667736

 MMsINC code: MMs02303864
Type: Neutral
Formula: C10H9BrO4
SMILES:   BrC(Cc1cc(ccc1)C(O)=O)C(O)=O
InChI:   InChI=1/C10H9BrO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5H2,(H,12,13)(H,14,15)/t8-/m1/s1

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)=35.5844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.082 g/mol  logS: -2.47868  SlogP: 2.19527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551535  Sterimol/B1: 2.52141  Sterimol/B2: 3.011  Sterimol/B3: 3.43044
  Sterimol/B4: 6.24787  Sterimol/L: 13.3869 
 
 Surface and Volume Properties
  Accessible surface: 416.291  Positive charged surface: 190.695  Negative charged surface: 225.596  Volume: 202
  Hydrophobic surface: 163.615  Hydrophilic surface: 252.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02303865
NCID-ZINC01667736