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


PUBCHEM-ZINC04098398

 MMsINC code: MMs03091002
Type: Neutral
Formula: C10H14O2
SMILES:   OC1C=CC(O)C(=C)C1C(C)=C
InChI:   InChI=1/C10H14O2/c1-6(2)10-7(3)8(11)4-5-9(10)12/h4-5,8-12H,1,3H2,2H3/t8-,9+,10-/m0/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)=60.2389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.2425  SlogP: 1.0265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265135  Sterimol/B1: 2.0638  Sterimol/B2: 4.01325  Sterimol/B3: 4.27211
  Sterimol/B4: 4.91196  Sterimol/L: 10.1751 
 
 Surface and Volume Properties
  Accessible surface: 358.796  Positive charged surface: 237.09  Negative charged surface: 121.705  Volume: 174.125
  Hydrophobic surface: 194.468  Hydrophilic surface: 164.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.