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PUBCHEM-ZINC04528686

 MMsINC code: MMs03128794
Type: Neutral
Formula: C6H8O7
SMILES:   O1C(C(O)C(O)=O)C(O)C(O)C1=O
InChI:   InChI=1/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2+,3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.123 g/mol  logS: 0.46423  SlogP: -2.9209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122709  Sterimol/B1: 2.76947  Sterimol/B2: 2.82287  Sterimol/B3: 3.03025
  Sterimol/B4: 5.22525  Sterimol/L: 10.2108 
 
 Surface and Volume Properties
  Accessible surface: 345.107  Positive charged surface: 204.484  Negative charged surface: 140.623  Volume: 145
  Hydrophobic surface: 60.2102  Hydrophilic surface: 284.8968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03128795
PUBCHEM-ZINC04528686