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


ASINEX-ZINC04218272

 MMsINC code: MMs00319081
Type: Ionized
Formula: C9H6ClO3-
SMILES:   Clc1cc2CC(Oc2cc1)C(=O)[O-]
InChI:   InChI=1/C9H7ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-3,8H,4H2,(H,11,12)/p-1/t8-/m0/s1

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)=43.4245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.597 g/mol  logS: -2.60971  SlogP: 0.39337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481416  Sterimol/B1: 2.75863  Sterimol/B2: 3.03189  Sterimol/B3: 3.24035
  Sterimol/B4: 4.72153  Sterimol/L: 11.9264 
 
 Surface and Volume Properties
  Accessible surface: 359.067  Positive charged surface: 150.901  Negative charged surface: 208.166  Volume: 162.875
  Hydrophobic surface: 254.15  Hydrophilic surface: 104.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00319080
ASINEX-ZINC04218272