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


PUBCHEM-ZINC02005403

 MMsINC code: MMs02845779
Type: Neutral
Formula: C8H18O2
SMILES:   O(C(C)(C)C)CCOCC
InChI:   InChI=1/C8H18O2/c1-5-9-6-7-10-8(2,3)4/h5-7H2,1-4H3

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)=34.4267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -1.18466  SlogP: 1.838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119829  Sterimol/B1: 2.71147  Sterimol/B2: 3.34834  Sterimol/B3: 3.6259
  Sterimol/B4: 4.70942  Sterimol/L: 12.1666 
 
 Surface and Volume Properties
  Accessible surface: 392.315  Positive charged surface: 307.101  Negative charged surface: 85.2131  Volume: 171.125
  Hydrophobic surface: 307.101  Hydrophilic surface: 85.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.