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


PUBCHEM-ZINC06404004

 MMsINC code: MMs03708592
Type: Neutral
Formula: C6H13O4PS
SMILES:   S=P(OCC)(OCC)CC(O)=O
InChI:   InChI=1/C6H13O4PS/c1-3-9-11(12,10-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)

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)=-12.8923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.206 g/mol  logS: -1.51492  SlogP: 1.4535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161563  Sterimol/B1: 2.51982  Sterimol/B2: 2.55996  Sterimol/B3: 5.25678
  Sterimol/B4: 5.73483  Sterimol/L: 12.2726 
 
 Surface and Volume Properties
  Accessible surface: 407.554  Positive charged surface: 249.496  Negative charged surface: 158.058  Volume: 186.125
  Hydrophobic surface: 208.415  Hydrophilic surface: 199.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03708593
PUBCHEM-ZINC06404004