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


PUBCHEM-ZINC05179205

 MMsINC code: MMs03221337
Type: Neutral
Formula: C10H14O2
SMILES:   OC1CC(=O)C(C\C=C\C)=C1C
InChI:   InChI=1/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3/b4-3+/t9-/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)=15.3092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.61792  SlogP: 1.6028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15659  Sterimol/B1: 2.57396  Sterimol/B2: 3.87808  Sterimol/B3: 4.33893
  Sterimol/B4: 4.40397  Sterimol/L: 11.38 
 
 Surface and Volume Properties
  Accessible surface: 383.835  Positive charged surface: 258.627  Negative charged surface: 125.208  Volume: 176.625
  Hydrophobic surface: 275.001  Hydrophilic surface: 108.834
 
 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.