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


PUBCHEM-ZINC02043253

 MMsINC code: MMs02863969
Type: Neutral
Formula: C11H9NO2
SMILES:   OC(=O)/C(=C(/C)\c1ccccc1)/C#N
InChI:   InChI=1/C11H9NO2/c1-8(10(7-12)11(13)14)9-5-3-2-4-6-9/h2-6H,1H3,(H,13,14)/b10-8+

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)=40.0885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -2.57746  SlogP: 2.06828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125591  Sterimol/B1: 2.24431  Sterimol/B2: 2.54091  Sterimol/B3: 3.88199
  Sterimol/B4: 6.42048  Sterimol/L: 12.1657 
 
 Surface and Volume Properties
  Accessible surface: 383.587  Positive charged surface: 208.515  Negative charged surface: 175.072  Volume: 183.75
  Hydrophobic surface: 237.277  Hydrophilic surface: 146.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02863970
PUBCHEM-ZINC02043253