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PUBCHEM-ZINC05955524

 MMsINC code: MMs03459150
Type: Neutral
Formula: C10H15O5PS
SMILES:   S(=O)(=O)(C)c1ccc(OP(OC)(=O)CC)cc1
InChI:   InChI=1/C10H15O5PS/c1-4-16(11,14-2)15-9-5-7-10(8-6-9)17(3,12)13/h5-8H,4H2,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=38.8857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.265 g/mol  logS: -1.78136  SlogP: 1.2581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665882  Sterimol/B1: 2.539  Sterimol/B2: 2.63095  Sterimol/B3: 3.87482
  Sterimol/B4: 6.57042  Sterimol/L: 14.3836 
 
 Surface and Volume Properties
  Accessible surface: 476.739  Positive charged surface: 284.286  Negative charged surface: 192.452  Volume: 237.75
  Hydrophobic surface: 355.765  Hydrophilic surface: 120.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.