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PUBCHEM-ZINC05835931

 MMsINC code: MMs03407984
Type: Neutral
Formula: C13H21O5PS
SMILES:   S(=O)(C)c1ccc(OP(OCCC)(OCCC)=O)cc1
InChI:   InChI=1/C13H21O5PS/c1-4-10-16-19(14,17-11-5-2)18-12-6-8-13(9-7-12)20(3)15/h6-9H,4-5,10-11H2,1-3H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=30.5991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.346 g/mol  logS: -2.91615  SlogP: 2.6939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415067  Sterimol/B1: 2.67568  Sterimol/B2: 3.06698  Sterimol/B3: 3.44248
  Sterimol/B4: 8.36813  Sterimol/L: 17.5896 
 
 Surface and Volume Properties
  Accessible surface: 577.55  Positive charged surface: 368.438  Negative charged surface: 209.111  Volume: 292.875
  Hydrophobic surface: 428.615  Hydrophilic surface: 148.935
 
 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.