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


PUBCHEM-ZINC05860098

 MMsINC code: MMs03421658
Type: Neutral
Formula: C9H19O4PS
SMILES:   S=P(OCC1OCCC1)(OCC)OCC
InChI:   InChI=1/C9H19O4PS/c1-3-11-14(15,12-4-2)13-8-9-6-5-7-10-9/h9H,3-8H2,1-2H3/t9-/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)=19.7709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.287 g/mol  logS: -2.46866  SlogP: 2.4795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889729  Sterimol/B1: 2.06337  Sterimol/B2: 3.20205  Sterimol/B3: 5.21667
  Sterimol/B4: 8.30955  Sterimol/L: 14.1257 
 
 Surface and Volume Properties
  Accessible surface: 502.802  Positive charged surface: 357.529  Negative charged surface: 145.273  Volume: 235.375
  Hydrophobic surface: 368.799  Hydrophilic surface: 134.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.