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


MAYBRIDGE-ZINC04697286

 MMsINC code: MMs02175206
Type: Neutral
Formula: C13H11NO2
SMILES:   O(C(=O)/C(=C/C=C/c1ccccc1)/C#N)C
InChI:   InChI=1/C13H11NO2/c1-16-13(15)12(10-14)9-5-8-11-6-3-2-4-7-11/h2-9H,1H3/b8-5+,12-9-

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)=60.0274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.236 g/mol  logS: -3.79211  SlogP: 2.32278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00749933  Sterimol/B1: 2.26781  Sterimol/B2: 2.36995  Sterimol/B3: 2.48065
  Sterimol/B4: 6.92593  Sterimol/L: 13.8379 
 
 Surface and Volume Properties
  Accessible surface: 456.766  Positive charged surface: 262.886  Negative charged surface: 193.881  Volume: 215.125
  Hydrophobic surface: 351.036  Hydrophilic surface: 105.73
 
 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.