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PUBCHEM-ZINC02522740

 MMsINC code: MMs02893358
Type: Neutral
Formula: C12H10O4
SMILES:   O(C)c1cc2cc(C(O)=O)c(O)cc2cc1
InChI:   InChI=1/C12H10O4/c1-16-9-3-2-7-6-11(13)10(12(14)15)5-8(7)4-9/h2-6,13H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -2.92059  SlogP: 2.2522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00861365  Sterimol/B1: 2.35608  Sterimol/B2: 2.39306  Sterimol/B3: 3.38726
  Sterimol/B4: 4.94336  Sterimol/L: 13.5573 
 
 Surface and Volume Properties
  Accessible surface: 409.198  Positive charged surface: 255.054  Negative charged surface: 143.073  Volume: 197
  Hydrophobic surface: 266.363  Hydrophilic surface: 142.835
 
 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


MMs02893359
PUBCHEM-ZINC02522740