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


PUBCHEM-ZINC05820706

 MMsINC code: MMs03399679
Type: Neutral
Formula: C12H26O3
SMILES:   O(C(C)(C)C)CC(O)COCCCCC
InChI:   InChI=1/C12H26O3/c1-5-6-7-8-14-9-11(13)10-15-12(2,3)4/h11,13H,5-10H2,1-4H3/t11-/m0/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)=48.7019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.337 g/mol  logS: -2.21433  SlogP: 2.3692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401343  Sterimol/B1: 3.21595  Sterimol/B2: 3.26692  Sterimol/B3: 3.66699
  Sterimol/B4: 4.00681  Sterimol/L: 18.1836 
 
 Surface and Volume Properties
  Accessible surface: 525.516  Positive charged surface: 404.271  Negative charged surface: 121.245  Volume: 248.75
  Hydrophobic surface: 393.633  Hydrophilic surface: 131.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.