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NCID-ZINC01588656

 MMsINC code: MMs02244124
Type: Neutral
Formula: C11H6O5
SMILES:   O1C2=C(OC1)C(=O)c1c(cc(O)cc1)C2=O
InChI:   InChI=1/C11H6O5/c12-5-1-2-6-7(3-5)9(14)11-10(8(6)13)15-4-16-11/h1-3,12H,4H2

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Potential Energy
Epot(MMFF94)=65.4978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.164 g/mol  logS: -2.31457  SlogP: 0.9871  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0196384  Sterimol/B1: 2.54374  Sterimol/B2: 2.63631  Sterimol/B3: 3.46105
  Sterimol/B4: 5.32936  Sterimol/L: 12.4419 
 
 Surface and Volume Properties
  Accessible surface: 378.351  Positive charged surface: 215.583  Negative charged surface: 162.768  Volume: 176.75
  Hydrophobic surface: 188.472  Hydrophilic surface: 189.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.