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PUBCHEM-ZINC01529708

 MMsINC code: MMs02813007
Type: Neutral
Formula: C6H8O7
SMILES:   O(C(CC(O)=O)C(O)=O)CC(O)=O
InChI:   InChI=1/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=15.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.123 g/mol  logS: 0.39738  SlogP: -0.9845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972159  Sterimol/B1: 2.8312  Sterimol/B2: 3.16393  Sterimol/B3: 4.52995
  Sterimol/B4: 5.19243  Sterimol/L: 10.6358 
 
 Surface and Volume Properties
  Accessible surface: 364.564  Positive charged surface: 215.013  Negative charged surface: 149.55  Volume: 151.25
  Hydrophobic surface: 80.4807  Hydrophilic surface: 284.0833
 
 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


MMs02813008
PUBCHEM-ZINC01529708