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


ACROSORGANICS-ZINC01693356

 MMsINC code: MMs00011183
Type: Neutral
Formula: C6H14O
SMILES:   OCC(CCC)C
InChI:   InChI=1/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3/t6-/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)=7.93767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -1.14919  SlogP: 1.4149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118287  Sterimol/B1: 2.66218  Sterimol/B2: 2.97767  Sterimol/B3: 3.08847
  Sterimol/B4: 3.92423  Sterimol/L: 10.605 
 
 Surface and Volume Properties
  Accessible surface: 306.381  Positive charged surface: 238.71  Negative charged surface: 67.6712  Volume: 126
  Hydrophobic surface: 214.378  Hydrophilic surface: 92.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.