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PUBCHEM-ZINC05502242

 MMsINC code: MMs03289371
Type: Neutral
Formula: C6H9O9P
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)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-53.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.103 g/mol  logS: 0.79721  SlogP: -2.435  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0937005  Sterimol/B1: 2.91657  Sterimol/B2: 3.59201  Sterimol/B3: 4.54578
  Sterimol/B4: 5.01315  Sterimol/L: 11.7225 
 
 Surface and Volume Properties
  Accessible surface: 416.673  Positive charged surface: 229.429  Negative charged surface: 187.245  Volume: 183.5
  Hydrophobic surface: 92.9213  Hydrophilic surface: 323.7517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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


MMs03289372
PUBCHEM-ZINC05502242