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PUBCHEM-ZINC05765154

 MMsINC code: MMs03378700
Type: Neutral
Formula: C9H8O4
SMILES:   Oc1c(cc(cc1C)C=O)C(O)=O
InChI:   InChI=1/C9H8O4/c1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2-4,11H,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.159 g/mol  logS: -1.15891  SlogP: 1.21132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0239054  Sterimol/B1: 2.09785  Sterimol/B2: 2.5053  Sterimol/B3: 2.93932
  Sterimol/B4: 6.84828  Sterimol/L: 10.5435 
 
 Surface and Volume Properties
  Accessible surface: 354.752  Positive charged surface: 217.918  Negative charged surface: 136.834  Volume: 160.875
  Hydrophobic surface: 167.343  Hydrophilic surface: 187.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03378701
PUBCHEM-ZINC05765154