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


CHEMBRIDGE-ZINC00280082

MMsINC code: MMs00600543

Type: Neutral
Formula: C16H18ClNO2
SMILES:   Clc1cccc(NCc2cc(OC)ccc2OC)c1C
InChI:   InChI=1/C16H18ClNO2/c1-11-14(17)5-4-6-15(11)18-10-12-9-13(19-2)7-8-16(12)20-3/h4-9,18H,10H2,1-3H3

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)=80.9144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.778 g/mol  logS: -3.94476  SlogP: 4.54412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137295  Sterimol/B1: 2.10471  Sterimol/B2: 4.34102  Sterimol/B3: 5.85824
  Sterimol/B4: 6.40136  Sterimol/L: 15.276 
 
 Surface and Volume Properties
  Accessible surface: 539.311  Positive charged surface: 350.114  Negative charged surface: 189.197  Volume: 283.125
  Hydrophobic surface: 518.39  Hydrophilic surface: 20.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.