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PUBCHEM-ZINC01530145

 MMsINC code: MMs02813233
Type: Neutral
Formula: C6H6O7
SMILES:   OC(=O)C(C(=O)C(O)=O)CC(O)=O
InChI:   InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.99909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.107 g/mol  logS: 0.45219  SlogP: -1.1844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109669  Sterimol/B1: 2.5298  Sterimol/B2: 2.9085  Sterimol/B3: 3.46267
  Sterimol/B4: 5.36663  Sterimol/L: 11.51 
 
 Surface and Volume Properties
  Accessible surface: 340.043  Positive charged surface: 180.403  Negative charged surface: 159.64  Volume: 140.75
  Hydrophobic surface: 45.0003  Hydrophilic surface: 295.0427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02813234
PUBCHEM-ZINC01530145