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


PUBCHEM-ZINC01529821

 MMsINC code: MMs02813079
Type: Ionized
Formula: C9H6IO4-
SMILES:   Ic1cc(ccc1O)CC(=O)C(=O)[O-]
InChI:   InChI=1/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)/p-1

Download   format file 
Drug Similarity  |  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)=52.3022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.047 g/mol  logS: -2.63712  SlogP: -0.14173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070553  Sterimol/B1: 2.44577  Sterimol/B2: 2.90175  Sterimol/B3: 3.48418
  Sterimol/B4: 6.66234  Sterimol/L: 12.221 
 
 Surface and Volume Properties
  Accessible surface: 398.791  Positive charged surface: 143.715  Negative charged surface: 255.076  Volume: 189.125
  Hydrophobic surface: 233.387  Hydrophilic surface: 165.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02813078
PUBCHEM-ZINC01529821