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PUBCHEM-ZINC05502242

 MMsINC code: MMs03289372
Type: Ionized
Formula: C6H7O9P-2
SMILES:   P(O)(O)(=O)CC(OC(CC(=O)[O-])C(=O)[O-])=O
InChI:   InChI=1/C6H9O9P/c7-4(8)1-3(6(10)11)15-5(9)2-16(12,13)14/h3H,1-2H2,(H,7,8)(H,10,11)(H2,12,13,14)/p-2/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-38.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.087 g/mol  logS: 0.27631  SlogP: -5.1044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106958  Sterimol/B1: 2.93585  Sterimol/B2: 3.67433  Sterimol/B3: 4.15208
  Sterimol/B4: 4.80139  Sterimol/L: 11.9482 
 
 Surface and Volume Properties
  Accessible surface: 407.056  Positive charged surface: 159.096  Negative charged surface: 247.96  Volume: 177.5
  Hydrophobic surface: 81.9387  Hydrophilic surface: 325.1173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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MMs03289371
PUBCHEM-ZINC05502242