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


PUBCHEM-ZINC05820247

 MMsINC code: MMs03399262
Type: Neutral
Formula: C12H24O2
SMILES:   O(C(=O)C(CCCCCC)(C)C)CC
InChI:   InChI=1/C12H24O2/c1-5-7-8-9-10-12(3,4)11(13)14-6-2/h5-10H2,1-4H3

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)=22.2931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -3.51469  SlogP: 3.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535069  Sterimol/B1: 3.14444  Sterimol/B2: 3.62343  Sterimol/B3: 3.62482
  Sterimol/B4: 3.66806  Sterimol/L: 17.1007 
 
 Surface and Volume Properties
  Accessible surface: 482.525  Positive charged surface: 364.146  Negative charged surface: 118.379  Volume: 232.875
  Hydrophobic surface: 378.564  Hydrophilic surface: 103.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.