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


PUBCHEM-ZINC02600034

 MMsINC code: MMs02905705
Type: Neutral
Formula: C8H14O
SMILES:   OC(C=C)C1CCCC1
InChI:   InChI=1/C8H14O/c1-2-8(9)7-5-3-4-6-7/h2,7-9H,1,3-6H2/t8-/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)=19.9883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.54338  SlogP: 1.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115636  Sterimol/B1: 2.6678  Sterimol/B2: 3.17515  Sterimol/B3: 3.27507
  Sterimol/B4: 3.82276  Sterimol/L: 10.2499 
 
 Surface and Volume Properties
  Accessible surface: 326.999  Positive charged surface: 230.252  Negative charged surface: 96.7469  Volume: 144.75
  Hydrophobic surface: 244.612  Hydrophilic surface: 82.387
 
 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.