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


PUBCHEM-ZINC05379385

 MMsINC code: MMs03251970
Type: Neutral
Formula: C12H14O2
SMILES:   OC(C#CC#CC#CC(O)(C)C)(C)C
InChI:   InChI=1/C12H14O2/c1-11(2,13)9-7-5-6-8-10-12(3,4)14/h13-14H,1-4H3

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)=18.3224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.242 g/mol  logS: -3.27902  SlogP: 0.538424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404025  Sterimol/B1: 2.11015  Sterimol/B2: 2.94579  Sterimol/B3: 3.62424
  Sterimol/B4: 4.66367  Sterimol/L: 15.477 
 
 Surface and Volume Properties
  Accessible surface: 478.917  Positive charged surface: 251.35  Negative charged surface: 124.58  Volume: 211.875
  Hydrophobic surface: 306.822  Hydrophilic surface: 172.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.