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


PUBCHEM-ZINC05766133

 MMsINC code: MMs03379431
Type: Neutral
Formula: C11H14O2
SMILES:   OC1CC(=O)C(C\C=C\C=C)=C1C
InChI:   InChI=1/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4+/t10-/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)=14.6136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.42024  SlogP: 1.7689  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127328  Sterimol/B1: 1.969  Sterimol/B2: 3.47183  Sterimol/B3: 3.50545
  Sterimol/B4: 6.19966  Sterimol/L: 12.4625 
 
 Surface and Volume Properties
  Accessible surface: 409.542  Positive charged surface: 253.803  Negative charged surface: 155.74  Volume: 190.75
  Hydrophobic surface: 271.089  Hydrophilic surface: 138.453
 
 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.