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


PUBCHEM-ZINC05112594

 MMsINC code: MMs03201024
Type: Ionized
Formula: C6H4ClO5-
SMILES:   ClC(\C=C/C(=O)C(=O)[O-])=C(O)O
InChI:   InChI=1/C6H5ClO5/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2,9-10H,(H,11,12)/p-1/b2-1+

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)=46.2581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.546 g/mol  logS: -1.35922  SlogP: -0.5056  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00441896  Sterimol/B1: 2.097  Sterimol/B2: 2.16876  Sterimol/B3: 3.3757
  Sterimol/B4: 4.53199  Sterimol/L: 12.1436 
 
 Surface and Volume Properties
  Accessible surface: 346.112  Positive charged surface: 122.758  Negative charged surface: 223.354  Volume: 144.125
  Hydrophobic surface: 122.117  Hydrophilic surface: 223.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03201023
PUBCHEM-ZINC05112594