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PUBCHEM-ZINC04228063

 MMsINC code: MMs03103974
Type: Neutral
Formula: C7H6O5
SMILES:   o1cc(C(O)=O)c(C(O)=O)c1C
InChI:   InChI=1/C7H6O5/c1-3-5(7(10)11)4(2-12-3)6(8)9/h2H,1H3,(H,8,9)(H,10,11)

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Potential Energy
Epot(MMFF94)=6.38677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.12 g/mol  logS: -1.23572  SlogP: 0.98442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056319  Sterimol/B1: 2.66487  Sterimol/B2: 3.06211  Sterimol/B3: 3.23515
  Sterimol/B4: 5.37091  Sterimol/L: 10.2639 
 
 Surface and Volume Properties
  Accessible surface: 334.716  Positive charged surface: 158.512  Negative charged surface: 176.204  Volume: 139.375
  Hydrophobic surface: 146.264  Hydrophilic surface: 188.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03103975
PUBCHEM-ZINC04228063