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PUBCHEM-ZINC01529858

 MMsINC code: MMs02813101
Type: Neutral
Formula: C7H8O8
SMILES:   OC(CC(=O)C(O)=O)(CC(O)=O)C(O)=O
InChI:   InChI=1/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=38.7453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.133 g/mol  logS: 0.52929  SlogP: -1.6794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122956  Sterimol/B1: 2.64444  Sterimol/B2: 2.66302  Sterimol/B3: 3.77273
  Sterimol/B4: 4.88971  Sterimol/L: 12.858 
 
 Surface and Volume Properties
  Accessible surface: 376.054  Positive charged surface: 211.733  Negative charged surface: 164.321  Volume: 166
  Hydrophobic surface: 59.6691  Hydrophilic surface: 316.3849
 
 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


MMs02813102
PUBCHEM-ZINC01529858