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OAKWOOD-ZINC04294434

 MMsINC code: MMs02552054
Type: Neutral
Formula: C12H8O5
SMILES:   o1c(ccc1C(O)=O)-c1ccccc1C(O)=O
InChI:   InChI=1/C12H8O5/c13-11(14)8-4-2-1-3-7(8)9-5-6-10(17-9)12(15)16/h1-6H,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.191 g/mol  logS: -3.47043  SlogP: 2.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665386  Sterimol/B1: 2.53324  Sterimol/B2: 2.63396  Sterimol/B3: 3.52929
  Sterimol/B4: 6.58694  Sterimol/L: 12.9835 
 
 Surface and Volume Properties
  Accessible surface: 420.873  Positive charged surface: 231.084  Negative charged surface: 189.789  Volume: 200.25
  Hydrophobic surface: 236.536  Hydrophilic surface: 184.337
 
 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


MMs02552055
OAKWOOD-ZINC04294434