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


PUBCHEM-ZINC01081393

 MMsINC code: MMs02765962
Type: Ionized
Formula: C7H5Cl2O4-
SMILES:   ClC=1C(O)C(O)C(=CC=1Cl)C(=O)[O-]
InChI:   InChI=1/C7H6Cl2O4/c8-3-1-2(7(12)13)5(10)6(11)4(3)9/h1,5-6,10-11H,(H,12,13)/p-1/t5-,6+/m0/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)=4.74996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.019 g/mol  logS: -2.27348  SlogP: -0.6949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110675  Sterimol/B1: 2.77022  Sterimol/B2: 3.19305  Sterimol/B3: 3.25962
  Sterimol/B4: 5.15029  Sterimol/L: 10.5401 
 
 Surface and Volume Properties
  Accessible surface: 348.777  Positive charged surface: 112.07  Negative charged surface: 236.707  Volume: 161.5
  Hydrophobic surface: 197.128  Hydrophilic surface: 151.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02765961
PUBCHEM-ZINC01081393