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PUBCHEM-ZINC05860101

 MMsINC code: MMs03421662
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9512 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: 0.0575684  Sterimol/B1: 2.18745  Sterimol/B2: 2.66961  Sterimol/B3: 4.91976
  Sterimol/B4: 8.376  Sterimol/L: 13.7616 
 
 Surface and Volume Properties
  Accessible surface: 502.967  Positive charged surface: 353.846  Negative charged surface: 149.121  Volume: 234.875
  Hydrophobic surface: 368.408  Hydrophilic surface: 134.559
 
 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
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Ions/Tautomers related molecules: no related molecules available.