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


PUBCHEM-ZINC00580292

 MMsINC code: MMs02709446
Type: Neutral
Formula: C18H16ClNO2
SMILES:   Clc1ccc(cc1)/C(=C/c1cc(OC)c(OCC)cc1)/C#N
InChI:   InChI=1/C18H16ClNO2/c1-3-22-17-9-4-13(11-18(17)21-2)10-15(12-20)14-5-7-16(19)8-6-14/h4-11H,3H2,1-2H3/b15-10+

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)=99.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.784 g/mol  logS: -5.18138  SlogP: 4.81148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254868  Sterimol/B1: 2.83131  Sterimol/B2: 2.83667  Sterimol/B3: 3.68343
  Sterimol/B4: 7.36557  Sterimol/L: 18.3523 
 
 Surface and Volume Properties
  Accessible surface: 583.998  Positive charged surface: 337.36  Negative charged surface: 246.639  Volume: 303
  Hydrophobic surface: 492.046  Hydrophilic surface: 91.952
 
 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.