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PUBCHEM-ZINC05133319

 MMsINC code: MMs03208240
Type: Neutral
Formula: C6H8O5
SMILES:   O1CC=CC(=O)C1(O)C(O)O
InChI:   InChI=1/C6H8O5/c7-4-2-1-3-11-6(4,10)5(8)9/h1-2,5,8-10H,3H2/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.125 g/mol  logS: -0.04826  SlogP: -1.8588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15949  Sterimol/B1: 2.18839  Sterimol/B2: 2.84387  Sterimol/B3: 3.41957
  Sterimol/B4: 5.25403  Sterimol/L: 9.68371 
 
 Surface and Volume Properties
  Accessible surface: 310.219  Positive charged surface: 192.074  Negative charged surface: 118.145  Volume: 130.625
  Hydrophobic surface: 113.257  Hydrophilic surface: 196.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.