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


PUBCHEM-ZINC05922116

 MMsINC code: MMs03444398
Type: Neutral
Formula: C12H24O
SMILES:   O=CCCC(CCCC(CC)C)C
InChI:   InChI=1/C12H24O/c1-4-11(2)7-5-8-12(3)9-6-10-13/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)=22.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -4.4692  SlogP: 3.818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0495304  Sterimol/B1: 2.61597  Sterimol/B2: 3.07329  Sterimol/B3: 3.32762
  Sterimol/B4: 3.90618  Sterimol/L: 16.0769 
 
 Surface and Volume Properties
  Accessible surface: 462.027  Positive charged surface: 339.94  Negative charged surface: 122.086  Volume: 224
  Hydrophobic surface: 336.444  Hydrophilic surface: 125.583
 
 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.