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


PUBCHEM-ZINC05112594

 MMsINC code: MMs03201023
Type: Neutral
Formula: C6H5ClO5
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)/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)=42.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.554 g/mol  logS: -1.09877  SlogP: 0.8291  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.16701e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09759  Sterimol/B3: 3.21928
  Sterimol/B4: 4.59058  Sterimol/L: 12.6579 
 
 Surface and Volume Properties
  Accessible surface: 349.998  Positive charged surface: 153.882  Negative charged surface: 196.115  Volume: 148.25
  Hydrophobic surface: 122.209  Hydrophilic surface: 227.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03201024
PUBCHEM-ZINC05112594