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PUBCHEM-ZINC05650787

 MMsINC code: MMs03337098
Type: Neutral
Formula: C11H17O5PS
SMILES:   S(=O)(C)c1ccc(OP(OCC)(OCC)=O)cc1
InChI:   InChI=1/C11H17O5PS/c1-4-14-17(12,15-5-2)16-10-6-8-11(9-7-10)18(3)13/h6-9H,4-5H2,1-3H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.292 g/mol  logS: -2.51261  SlogP: 1.9137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047135  Sterimol/B1: 2.30792  Sterimol/B2: 3.07943  Sterimol/B3: 3.3418
  Sterimol/B4: 7.41718  Sterimol/L: 16.3462 
 
 Surface and Volume Properties
  Accessible surface: 521.858  Positive charged surface: 324.636  Negative charged surface: 197.222  Volume: 259
  Hydrophobic surface: 368.658  Hydrophilic surface: 153.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules: no related molecules available.