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


NCID-ZINC00394047

 MMsINC code: MMs02215130
Type: Neutral
Formula: C8H18O2
SMILES:   OC(C(O)C(C)(C)C)(C)C
InChI:   InChI=1/C8H18O2/c1-7(2,3)6(9)8(4,5)10/h6,9-10H,1-5H3/t6-/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)=96.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -0.7724  SlogP: 1.1643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.399026  Sterimol/B1: 2.19493  Sterimol/B2: 2.95336  Sterimol/B3: 4.2036
  Sterimol/B4: 4.64549  Sterimol/L: 9.73336 
 
 Surface and Volume Properties
  Accessible surface: 328.699  Positive charged surface: 228.245  Negative charged surface: 100.454  Volume: 160.25
  Hydrophobic surface: 194.09  Hydrophilic surface: 134.609
 
 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.