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


NCID-ZINC01703122

 MMsINC code: MMs02332276
Type: Neutral
Formula: C7H7ClO3
SMILES:   ClCCOC(=O)c1occc1
InChI:   InChI=1/C7H7ClO3/c8-3-5-11-7(9)6-2-1-4-10-6/h1-2,4H,3,5H2

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)=23.4237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.583 g/mol  logS: -2.28346  SlogP: 1.6752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0309554  Sterimol/B1: 2.50598  Sterimol/B2: 3.38178  Sterimol/B3: 3.64655
  Sterimol/B4: 3.69294  Sterimol/L: 12.0287 
 
 Surface and Volume Properties
  Accessible surface: 362.802  Positive charged surface: 178.686  Negative charged surface: 184.116  Volume: 150
  Hydrophobic surface: 242.326  Hydrophilic surface: 120.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.