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


ALFAAESAR-ZINC01995287

 MMsINC code: MMs00022307
Type: Neutral
Formula: C4H10O2
SMILES:   O(CCCO)C
InChI:   InChI=1/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3

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)=7.63756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.122 g/mol  logS: 0.26759  SlogP: 0.0152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763059  Sterimol/B1: 2.37553  Sterimol/B2: 2.37564  Sterimol/B3: 2.4444
  Sterimol/B4: 2.72713  Sterimol/L: 10.4899 
 
 Surface and Volume Properties
  Accessible surface: 277.728  Positive charged surface: 241.984  Negative charged surface: 35.743  Volume: 99.75
  Hydrophobic surface: 215.065  Hydrophilic surface: 62.663
 
 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.