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PUBCHEM-ZINC03869845

 MMsINC code: MMs03078975
Type: Ionized
Formula: C5H9O7P-2
SMILES:   P(OCC(O)C(O)C(=O)C)(=O)([O-])[O-]
InChI:   InChI=1/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=-13.3053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.094 g/mol  logS: 0.74775  SlogP: -3.9277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1043  Sterimol/B1: 2.26167  Sterimol/B2: 2.86595  Sterimol/B3: 3.28175
  Sterimol/B4: 5.24709  Sterimol/L: 11.4381 
 
 Surface and Volume Properties
  Accessible surface: 356.122  Positive charged surface: 161.152  Negative charged surface: 194.97  Volume: 155.5
  Hydrophobic surface: 140.914  Hydrophilic surface: 215.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03078974
PUBCHEM-ZINC03869845