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


ALFAAESAR-ZINC02555309

 MMsINC code: MMs00023578
Type: Neutral
Formula: C12H18O2
SMILES:   OCCCCC#CC#CCCCCO
InChI:   InChI=1/C12H18O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,5-12H2

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)=7.10499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -2.23976  SlogP: 1.31842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145124  Sterimol/B1: 2.37488  Sterimol/B2: 2.37583  Sterimol/B3: 3.2655
  Sterimol/B4: 3.26714  Sterimol/L: 19.6939 
 
 Surface and Volume Properties
  Accessible surface: 512.983  Positive charged surface: 362.339  Negative charged surface: 94.3703  Volume: 223.875
  Hydrophobic surface: 370.317  Hydrophilic surface: 142.666
 
 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.