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


PUBCHEM-ZINC05725069

 MMsINC code: MMs03360200
Type: Neutral
Formula: C11H10O
SMILES:   OC(\C=C\c1ccccc1)C#C
InChI:   InChI=1/C11H10O/c1-2-11(12)9-8-10-6-4-3-5-7-10/h1,3-9,11-12H/b9-8+/t11-/m1/s1

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)=29.2932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.2 g/mol  logS: -2.58037  SlogP: 1.69391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824663  Sterimol/B1: 2.24265  Sterimol/B2: 3.44627  Sterimol/B3: 4.35778
  Sterimol/B4: 4.96494  Sterimol/L: 12.4442 
 
 Surface and Volume Properties
  Accessible surface: 390.326  Positive charged surface: 183.566  Negative charged surface: 206.76  Volume: 173.5
  Hydrophobic surface: 318.428  Hydrophilic surface: 71.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.