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


PEAKDALE-ZINC01496338

 MMsINC code: MMs02609961
Type: Neutral
Formula: C12H9ClN2O3
SMILES:   Clc1cnc(Oc2ccccc2C(OC)=O)nc1
InChI:   InChI=1/C12H9ClN2O3/c1-17-11(16)9-4-2-3-5-10(9)18-12-14-6-8(13)7-15-12/h2-7H,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)=63.0628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.668 g/mol  logS: -3.78821  SlogP: 2.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136467  Sterimol/B1: 2.11244  Sterimol/B2: 3.34535  Sterimol/B3: 3.71095
  Sterimol/B4: 8.98063  Sterimol/L: 12.6497 
 
 Surface and Volume Properties
  Accessible surface: 469.493  Positive charged surface: 290.975  Negative charged surface: 178.518  Volume: 227.875
  Hydrophobic surface: 421.443  Hydrophilic surface: 48.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.