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PUBCHEM-ZINC05131753

 MMsINC code: MMs03206631
Type: Neutral
Formula: C4H7O7P
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)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-52.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.067 g/mol  logS: 1.20538  SlogP: -1.9782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159395  Sterimol/B1: 2.96266  Sterimol/B2: 3.34525  Sterimol/B3: 3.5488
  Sterimol/B4: 4.81185  Sterimol/L: 10.3002 
 
 Surface and Volume Properties
  Accessible surface: 331.536  Positive charged surface: 171.753  Negative charged surface: 159.783  Volume: 138.625
  Hydrophobic surface: 44.0211  Hydrophilic surface: 287.5149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs03206632
PUBCHEM-ZINC05131753