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


PUBCHEM-ZINC05606665

 MMsINC code: MMs03323098
Type: Neutral
Formula: C9H16O4
SMILES:   O1C(CO)C(O)C(CC=C)C1OC
InChI:   InChI=1/C9H16O4/c1-3-4-6-8(11)7(5-10)13-9(6)12-2/h3,6-11H,1,4-5H2,2H3/t6-,7+,8-,9-/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)=42.9264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -0.58169  SlogP: -0.0968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15911  Sterimol/B1: 2.19222  Sterimol/B2: 2.9754  Sterimol/B3: 3.75482
  Sterimol/B4: 7.09631  Sterimol/L: 12.1183 
 
 Surface and Volume Properties
  Accessible surface: 406.029  Positive charged surface: 308.512  Negative charged surface: 97.5172  Volume: 187.5
  Hydrophobic surface: 255.39  Hydrophilic surface: 150.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.