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PUBCHEM-ZINC06069800

 MMsINC code: MMs03522684
Type: Neutral
Formula: C10H8O6
SMILES:   OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C
InChI:   InChI=1/C10H8O6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.168 g/mol  logS: -1.767  SlogP: 1.08962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264647  Sterimol/B1: 2.41897  Sterimol/B2: 2.48841  Sterimol/B3: 2.91393
  Sterimol/B4: 6.32441  Sterimol/L: 10.7155 
 
 Surface and Volume Properties
  Accessible surface: 390.951  Positive charged surface: 223.819  Negative charged surface: 167.132  Volume: 182.125
  Hydrophobic surface: 135.583  Hydrophilic surface: 255.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03522685
PUBCHEM-ZINC06069800