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


PUBCHEM-ZINC05283021

MMsINC code: MMs03231462

Type: Neutral
Formula: C11H12O2
SMILES:   OC(Cc1ccccc1)C(=O)C=C
InChI:   InChI=1/C11H12O2/c1-2-10(12)11(13)8-9-6-4-3-5-7-9/h2-7,11,13H,1,8H2/t11-/m1/s1

Download   format file 
Drug Similarity  |  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)=45.7648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.215 g/mol  logS: -2.04495  SlogP: 1.34507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.042186  Sterimol/B1: 2.74037  Sterimol/B2: 3.05952  Sterimol/B3: 3.38178
  Sterimol/B4: 4.35499  Sterimol/L: 13.0986 
 
 Surface and Volume Properties
  Accessible surface: 391.535  Positive charged surface: 207.837  Negative charged surface: 183.698  Volume: 183.625
  Hydrophobic surface: 283.856  Hydrophilic surface: 107.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.