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


PUBCHEM-ZINC05821747

 MMsINC code: MMs03400786
Type: Neutral
Formula: C12H24O
SMILES:   O=CC(CCC(CCCC)CC)C
InChI:   InChI=1/C12H24O/c1-4-6-7-12(5-2)9-8-11(3)10-13/h10-12H,4-9H2,1-3H3/t11-,12-/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)=22.5824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -4.15575  SlogP: 3.818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109046  Sterimol/B1: 2.84931  Sterimol/B2: 3.41629  Sterimol/B3: 3.45883
  Sterimol/B4: 7.12498  Sterimol/L: 13.3172 
 
 Surface and Volume Properties
  Accessible surface: 460.044  Positive charged surface: 338.024  Negative charged surface: 122.02  Volume: 225.25
  Hydrophobic surface: 336.068  Hydrophilic surface: 123.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.