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MICROSOURCE-ZINC03198923

 MMsINC code: MMs02188048
Type: Neutral
Formula: C12H8O6
SMILES:   OC1=CC(=Cc2c(C1=O)c(O)c(O)cc2)C(O)=O
InChI:   InChI=1/C12H8O6/c13-7-2-1-5-3-6(12(17)18)4-8(14)11(16)9(5)10(7)15/h1-4,13,15H,(H,14,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.19 g/mol  logS: -1.77944  SlogP: 1.204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00568037  Sterimol/B1: 2.18151  Sterimol/B2: 2.19503  Sterimol/B3: 2.5021
  Sterimol/B4: 6.83252  Sterimol/L: 12.8972 
 
 Surface and Volume Properties
  Accessible surface: 408.791  Positive charged surface: 235.499  Negative charged surface: 173.293  Volume: 201.5
  Hydrophobic surface: 154.923  Hydrophilic surface: 253.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02188049
MICROSOURCE-ZINC03198923