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PUBCHEM-ZINC03869869

 MMsINC code: MMs03078999
Type: Ionized
Formula: C4H7O6P-2
SMILES:   P(OCC(O)C(=O)C)(=O)([O-])[O-]
InChI:   InChI=1/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.74413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.068 g/mol  logS: 0.54521  SlogP: -3.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200742  Sterimol/B1: 2.15359  Sterimol/B2: 2.93487  Sterimol/B3: 3.09888
  Sterimol/B4: 5.46043  Sterimol/L: 10.1515 
 
 Surface and Volume Properties
  Accessible surface: 310.414  Positive charged surface: 132.599  Negative charged surface: 177.816  Volume: 132.125
  Hydrophobic surface: 112.329  Hydrophilic surface: 198.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs03078998
PUBCHEM-ZINC03869869