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AURORAFEINCHEMIE-ZINC06732169

 MMsINC code: MMs00480189
Type: Tautomer
Formula: C10H8O5
SMILES:   Oc1cc(ccc1)C(=O)\C=C(\O)/C(O)=O
InChI:   InChI=1/C10H8O5/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-5,11,13H,(H,14,15)/b9-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.169 g/mol  logS: -1.50358  SlogP: 1.1014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.019081  Sterimol/B1: 2.49028  Sterimol/B2: 2.60038  Sterimol/B3: 3.08849
  Sterimol/B4: 5.25926  Sterimol/L: 12.1016 
 
 Surface and Volume Properties
  Accessible surface: 393.067  Positive charged surface: 203.211  Negative charged surface: 189.856  Volume: 178.125
  Hydrophobic surface: 184.601  Hydrophilic surface: 208.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs00480187
AURORAFEINCHEMIE-ZINC06732169