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


PUBCHEM-ZINC02040360

 MMsINC code: MMs02862700
Type: Neutral
Formula: C9H16O
SMILES:   OC(CCCCCC)C#C
InChI:   InChI=1/C9H16O/c1-3-5-6-7-8-9(10)4-2/h2,9-10H,3,5-8H2,1H3/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)=2.44096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.89651  SlogP: 1.95091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554134  Sterimol/B1: 2.82454  Sterimol/B2: 2.83355  Sterimol/B3: 3.15219
  Sterimol/B4: 3.33868  Sterimol/L: 14.4329 
 
 Surface and Volume Properties
  Accessible surface: 393.357  Positive charged surface: 262.677  Negative charged surface: 130.68  Volume: 171.625
  Hydrophobic surface: 314.534  Hydrophilic surface: 78.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.