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


PUBCHEM-ZINC05841820

 MMsINC code: MMs03411189
Type: Neutral
Formula: C12H26O2
SMILES:   OC(C(C(O)C)C)CC(CCC)CC
InChI:   InChI=1/C12H26O2/c1-5-7-11(6-2)8-12(14)9(3)10(4)13/h9-14H,5-8H2,1-4H3/t9-,10+,11-,12+/m0/s1

Download   format file 
Drug Similarity  |  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)=36.1038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.338 g/mol  logS: -3.02129  SlogP: 2.5806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113277  Sterimol/B1: 2.44455  Sterimol/B2: 3.57247  Sterimol/B3: 3.6518
  Sterimol/B4: 7.38426  Sterimol/L: 13.6289 
 
 Surface and Volume Properties
  Accessible surface: 465.307  Positive charged surface: 345.861  Negative charged surface: 119.446  Volume: 235
  Hydrophobic surface: 307.815  Hydrophilic surface: 157.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.