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


NCID-ZINC01682992

 MMsINC code: MMs02316595
Type: Neutral
Formula: C8H18O2
SMILES:   OC(CC(C)(C)C)(CO)C
InChI:   InChI=1/C8H18O2/c1-7(2,3)5-8(4,10)6-9/h9-10H,5-6H2,1-4H3/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)=93.0197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -1.58731  SlogP: 1.1659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276701  Sterimol/B1: 1.98627  Sterimol/B2: 3.04331  Sterimol/B3: 3.69132
  Sterimol/B4: 4.7481  Sterimol/L: 10.6748 
 
 Surface and Volume Properties
  Accessible surface: 337.87  Positive charged surface: 250.356  Negative charged surface: 87.5132  Volume: 162.625
  Hydrophobic surface: 201.596  Hydrophilic surface: 136.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.