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


NCID-ZINC01755958

 MMsINC code: MMs02364603
Type: Neutral
Formula: C6H14O2
SMILES:   O(CCCCO)CC
InChI:   InChI=1/C6H14O2/c1-2-8-6-4-3-5-7/h7H,2-6H2,1H3

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)=6.04897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.26139  SlogP: 0.7954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486194  Sterimol/B1: 2.11264  Sterimol/B2: 2.37506  Sterimol/B3: 2.37542
  Sterimol/B4: 3.1575  Sterimol/L: 13.0442 
 
 Surface and Volume Properties
  Accessible surface: 345.308  Positive charged surface: 284.3  Negative charged surface: 61.0084  Volume: 137
  Hydrophobic surface: 261.47  Hydrophilic surface: 83.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.