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


PUBCHEM-ZINC02003408

 MMsINC code: MMs02844886
Type: Neutral
Formula: C8H16O
SMILES:   OC(CCC=C)CCC
InChI:   InChI=1/C8H16O/c1-3-5-7-8(9)6-4-2/h3,8-9H,1,4-7H2,2H3/t8-/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)=9.18361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.63902  SlogP: 2.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069652  Sterimol/B1: 2.56821  Sterimol/B2: 2.82767  Sterimol/B3: 3.40346
  Sterimol/B4: 3.78439  Sterimol/L: 13.2051 
 
 Surface and Volume Properties
  Accessible surface: 367.321  Positive charged surface: 258.713  Negative charged surface: 108.609  Volume: 156.75
  Hydrophobic surface: 255.609  Hydrophilic surface: 111.712
 
 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.