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


PUBCHEM-ZINC05360258

 MMsINC code: MMs03248352
Type: Neutral
Formula: C8H18O2
SMILES:   OCC(CC(C)C)(CO)C
InChI:   InChI=1/C8H18O2/c1-7(2)4-8(3,5-9)6-10/h7,9-10H,4-6H2,1-3H3

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)=53.5489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -1.33643  SlogP: 1.0234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34106  Sterimol/B1: 2.52345  Sterimol/B2: 3.04238  Sterimol/B3: 4.36141
  Sterimol/B4: 4.66668  Sterimol/L: 9.44553 
 
 Surface and Volume Properties
  Accessible surface: 350.873  Positive charged surface: 275.091  Negative charged surface: 75.7822  Volume: 162.375
  Hydrophobic surface: 213.203  Hydrophilic surface: 137.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.