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


PUBCHEM-ZINC06095707

 MMsINC code: MMs03541783
Type: Neutral
Formula: C13H10O
SMILES:   OC\C=C\C#CC#Cc1ccccc1
InChI:   InChI=1/C13H10O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h3-4,6-8,10-11,14H,12H2/b8-3+

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)=19.5746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.222 g/mol  logS: -3.5182  SlogP: 1.59002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00511939  Sterimol/B1: 2.48875  Sterimol/B2: 2.68575  Sterimol/B3: 3.58659
  Sterimol/B4: 3.90969  Sterimol/L: 17.0146 
 
 Surface and Volume Properties
  Accessible surface: 464.352  Positive charged surface: 226.286  Negative charged surface: 184.368  Volume: 200.375
  Hydrophobic surface: 381.766  Hydrophilic surface: 82.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.