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


PUBCHEM-ZINC05795462

 MMsINC code: MMs03389692
Type: Neutral
Formula: C13H13NO2
SMILES:   O(CC)C(=O)/C(=C/c1ccc(cc1)C)/C#N
InChI:   InChI=1/C13H13NO2/c1-3-16-13(15)12(9-14)8-11-6-4-10(2)5-7-11/h4-8H,3H2,1-2H3/b12-8-

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)=56.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -3.46052  SlogP: 2.4651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594973  Sterimol/B1: 2.60085  Sterimol/B2: 2.69096  Sterimol/B3: 3.25315
  Sterimol/B4: 7.12735  Sterimol/L: 13.1595 
 
 Surface and Volume Properties
  Accessible surface: 459.552  Positive charged surface: 282.956  Negative charged surface: 176.597  Volume: 221.25
  Hydrophobic surface: 340.344  Hydrophilic surface: 119.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.