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PUBCHEM-ZINC01532265

 MMsINC code: MMs02813557
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-/m1/s1

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Potential Energy
Epot(MMFF94)=3.82251 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: 0.159436  Sterimol/B1: 2.26152  Sterimol/B2: 3.11185  Sterimol/B3: 3.28319
  Sterimol/B4: 5.38745  Sterimol/L: 11.0554 
 
 Surface and Volume Properties
  Accessible surface: 364.345  Positive charged surface: 158.563  Negative charged surface: 205.781  Volume: 158.625
  Hydrophobic surface: 124.048  Hydrophilic surface: 240.297
 
 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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Parent related molecule:


MMs02813556
PUBCHEM-ZINC01532265