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


PUBCHEM-ZINC05821675

 MMsINC code: MMs03400723
Type: Neutral
Formula: C7H14O
SMILES:   O=CC(CCCC)C
InChI:   InChI=1/C7H14O/c1-3-4-5-7(2)6-8/h6-7H,3-5H2,1-2H3/t7-/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)=7.86933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.57965  SlogP: 2.0116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112486  Sterimol/B1: 2.8307  Sterimol/B2: 3.01945  Sterimol/B3: 3.21781
  Sterimol/B4: 3.43729  Sterimol/L: 10.9902 
 
 Surface and Volume Properties
  Accessible surface: 328.589  Positive charged surface: 235.927  Negative charged surface: 92.6621  Volume: 137
  Hydrophobic surface: 227.754  Hydrophilic surface: 100.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.