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


NCID-ZINC01625094

 MMsINC code: MMs02271941
Type: Neutral
Formula: C13H13NO2
SMILES:   O(CC)C(=O)/C(=C\c1cc(ccc1)C)/C#N
InChI:   InChI=1/C13H13NO2/c1-3-16-13(15)12(9-14)8-11-6-4-5-10(2)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)=44.9536 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: 0.0254377  Sterimol/B1: 2.74425  Sterimol/B2: 3.06367  Sterimol/B3: 3.78527
  Sterimol/B4: 4.06159  Sterimol/L: 15.5263 
 
 Surface and Volume Properties
  Accessible surface: 457.954  Positive charged surface: 279.391  Negative charged surface: 178.563  Volume: 219.875
  Hydrophobic surface: 336.713  Hydrophilic surface: 121.241
 
 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.