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PUBCHEM-ZINC05131753

 MMsINC code: MMs03206632
Type: Ionized
Formula: C4H5O7P-2
SMILES:   P(O)(O)(=O)C(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C4H7O7P/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11)/p-2/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-73.6757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.051 g/mol  logS: 0.68448  SlogP: -4.6476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192434  Sterimol/B1: 3.05174  Sterimol/B2: 3.19193  Sterimol/B3: 3.77324
  Sterimol/B4: 4.59727  Sterimol/L: 9.84655 
 
 Surface and Volume Properties
  Accessible surface: 317.615  Positive charged surface: 115.608  Negative charged surface: 202.007  Volume: 130.625
  Hydrophobic surface: 37.2939  Hydrophilic surface: 280.3211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 4  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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Parent related molecule:


MMs03206631
PUBCHEM-ZINC05131753