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


NCID-ZINC01586531

 MMsINC code: MMs02242614
Type: Neutral
Formula: C6H12O3
SMILES:   O(CCOC=C)CCO
InChI:   InChI=1/C6H12O3/c1-2-8-5-6-9-4-3-7/h2,7H,1,3-6H2

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)=32.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: 0.18552  SlogP: 0.1554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0904312  Sterimol/B1: 2.097  Sterimol/B2: 2.70404  Sterimol/B3: 3.41095
  Sterimol/B4: 5.10886  Sterimol/L: 11.7766 
 
 Surface and Volume Properties
  Accessible surface: 366.051  Positive charged surface: 276.633  Negative charged surface: 89.4188  Volume: 139.5
  Hydrophobic surface: 261.847  Hydrophilic surface: 104.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.