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


CHEMBLOCK-ZINC00079927

MMsINC code: MMs00494572

Type: Neutral
Formula: C12H9ClO2
SMILES:   Clc1cccc(-c2oc(cc2)C=O)c1C
InChI:   InChI=1/C12H9ClO2/c1-8-10(3-2-4-11(8)13)12-6-5-9(7-14)15-12/h2-7H,1H3

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)=46.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.655 g/mol  logS: -4.4325  SlogP: 3.72092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.063993  Sterimol/B1: 2.34078  Sterimol/B2: 2.42779  Sterimol/B3: 3.67535
  Sterimol/B4: 6.03896  Sterimol/L: 12.5472 
 
 Surface and Volume Properties
  Accessible surface: 408.733  Positive charged surface: 201.445  Negative charged surface: 207.288  Volume: 200.75
  Hydrophobic surface: 337.669  Hydrophilic surface: 71.064
 
 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.