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PUBCHEM-ZINC01529707

 MMsINC code: MMs02813005
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-/m0/s1

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Potential Energy
Epot(MMFF94)=15.4456 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: 0.0972349  Sterimol/B1: 2.82983  Sterimol/B2: 3.16466  Sterimol/B3: 4.52993
  Sterimol/B4: 5.19315  Sterimol/L: 10.6363 
 
 Surface and Volume Properties
  Accessible surface: 363.759  Positive charged surface: 214.253  Negative charged surface: 149.506  Volume: 151.125
  Hydrophobic surface: 80.0288  Hydrophilic surface: 283.7302
 
 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


MMs02813006
PUBCHEM-ZINC01529707