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


ENAMINE-ZINC03231431

 MMsINC code: MMs01319306
Type: Neutral
Formula: C19H18ClNO2
SMILES:   Clc1ccc(cc1)/C(=C/c1cc(OC)c(OCCC)cc1)/C#N
InChI:   InChI=1/C19H18ClNO2/c1-3-10-23-18-9-4-14(12-19(18)22-2)11-16(13-21)15-5-7-17(20)8-6-15/h4-9,11-12H,3,10H2,1-2H3/b16-11+

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)=99.7844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.811 g/mol  logS: -5.38315  SlogP: 5.20158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229676  Sterimol/B1: 2.22413  Sterimol/B2: 2.83755  Sterimol/B3: 3.66191
  Sterimol/B4: 8.39491  Sterimol/L: 19.6871 
 
 Surface and Volume Properties
  Accessible surface: 613.813  Positive charged surface: 358.569  Negative charged surface: 255.244  Volume: 322.5
  Hydrophobic surface: 521.729  Hydrophilic surface: 92.084
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.