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


ASINEX-ZINC00266337

 MMsINC code: MMs00103148
Type: Neutral
Formula: C11H8ClNO3
SMILES:   Clc1cc(ccc1)-c1noc(c1)C(OC)=O
InChI:   InChI=1/C11H8ClNO3/c1-15-11(14)10-6-9(13-16-10)7-3-2-4-8(12)5-7/h2-6H,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)=48.6642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.642 g/mol  logS: -3.69535  SlogP: 2.7816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00480484  Sterimol/B1: 2.37432  Sterimol/B2: 2.37579  Sterimol/B3: 3.79227
  Sterimol/B4: 4.97916  Sterimol/L: 14.9042 
 
 Surface and Volume Properties
  Accessible surface: 431.923  Positive charged surface: 210.292  Negative charged surface: 221.631  Volume: 204.375
  Hydrophobic surface: 356.832  Hydrophilic surface: 75.091
 
 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.