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


ENAMINE-ZINC04205113

 MMsINC code: MMs01533532
Type: Ionized
Formula: C9H6ClO4-
SMILES:   Clc1cc(cc2OCCOc12)C(=O)[O-]
InChI:   InChI=1/C9H7ClO4/c10-6-3-5(9(11)12)4-7-8(6)14-2-1-13-7/h3-4H,1-2H2,(H,11,12)/p-1

Download   format file 
Drug Similarity  |  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)=46.5606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.596 g/mol  logS: -2.59862  SlogP: 0.4747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036928  Sterimol/B1: 2.75367  Sterimol/B2: 2.85968  Sterimol/B3: 2.98545
  Sterimol/B4: 6.50536  Sterimol/L: 11.518 
 
 Surface and Volume Properties
  Accessible surface: 367.825  Positive charged surface: 179.976  Negative charged surface: 187.849  Volume: 168.625
  Hydrophobic surface: 259.951  Hydrophilic surface: 107.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01533531
ENAMINE-ZINC04205113