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


PUBCHEM-ZINC02532464

 MMsINC code: MMs02895928
Type: Neutral
Formula: C7H7ClO3
SMILES:   ClCC=1OC=C(OC)C(=O)C=1
InChI:   InChI=1/C7H7ClO3/c1-10-7-4-11-5(3-8)2-6(7)9/h2,4H,3H2,1H3

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)=39.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.583 g/mol  logS: -2.10743  SlogP: 1.1962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0429473  Sterimol/B1: 2.40102  Sterimol/B2: 2.79321  Sterimol/B3: 3.54217
  Sterimol/B4: 4.71255  Sterimol/L: 11.4734 
 
 Surface and Volume Properties
  Accessible surface: 347.871  Positive charged surface: 182.414  Negative charged surface: 165.456  Volume: 148
  Hydrophobic surface: 208.721  Hydrophilic surface: 139.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.