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


KEYORGANICS-ZINC01393802

 MMsINC code: MMs02101671
Type: Neutral
Formula: C17H14ClNO3
SMILES:   Clc1ccc(cc1)-c1noc(c1)COc1ccc(OC)cc1
InChI:   InChI=1/C17H14ClNO3/c1-20-14-6-8-15(9-7-14)21-11-16-10-17(19-22-16)12-2-4-13(18)5-3-12/h2-10H,11H2,1H3

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)=85.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.756 g/mol  logS: -5.18228  SlogP: 4.849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420146  Sterimol/B1: 2.30332  Sterimol/B2: 3.77511  Sterimol/B3: 4.34089
  Sterimol/B4: 4.92084  Sterimol/L: 20.4905 
 
 Surface and Volume Properties
  Accessible surface: 566.826  Positive charged surface: 293.328  Negative charged surface: 273.498  Volume: 289
  Hydrophobic surface: 515.493  Hydrophilic surface: 51.333
 
 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.