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PUBCHEM-ZINC03869224

 MMsINC code: MMs03078339
Type: Ionized
Formula: C6H9O6PS-2
SMILES:   S(CCC(=O)C(=O)COP(=O)([O-])[O-])C
InChI:   InChI=1/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/p-2

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Potential Energy
Epot(MMFF94)=2.35597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.172 g/mol  logS: -0.85512  SlogP: -2.3472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.031085  Sterimol/B1: 2.72861  Sterimol/B2: 3.08459  Sterimol/B3: 3.09554
  Sterimol/B4: 3.94482  Sterimol/L: 15.6994 
 
 Surface and Volume Properties
  Accessible surface: 425.156  Positive charged surface: 181.395  Negative charged surface: 243.761  Volume: 183.25
  Hydrophobic surface: 176.78  Hydrophilic surface: 248.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs03078338
PUBCHEM-ZINC03869224