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


PUBCHEM-ZINC05601237

 MMsINC code: MMs03320664
Type: Neutral
Formula: C7H12O3
SMILES:   O(CC(O)CO)CC#CC
InChI:   InChI=1/C7H12O3/c1-2-3-4-10-6-7(9)5-8/h7-9H,4-6H2,1H3/t7-/m0/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)=32.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.57715  SlogP: -0.620492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511322  Sterimol/B1: 2.47911  Sterimol/B2: 2.63443  Sterimol/B3: 3.22973
  Sterimol/B4: 4.0035  Sterimol/L: 13.8794 
 
 Surface and Volume Properties
  Accessible surface: 383.369  Positive charged surface: 260.133  Negative charged surface: 123.236  Volume: 152.125
  Hydrophobic surface: 218.534  Hydrophilic surface: 164.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.