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


PUBCHEM-ZINC01844915

 MMsINC code: MMs02823469
Type: Neutral
Formula: C6H14O2
SMILES:   OC(C(CC)CO)C
InChI:   InChI=1/C6H14O2/c1-3-6(4-7)5(2)8/h5-8H,3-4H2,1-2H3/t5-,6+/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)=16.9597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.43143  SlogP: 0.3857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276046  Sterimol/B1: 2.59653  Sterimol/B2: 2.83804  Sterimol/B3: 3.60269
  Sterimol/B4: 5.68816  Sterimol/L: 8.93816 
 
 Surface and Volume Properties
  Accessible surface: 312.468  Positive charged surface: 239.591  Negative charged surface: 72.8774  Volume: 131.625
  Hydrophobic surface: 184.212  Hydrophilic surface: 128.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.