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PUBCHEM-ZINC06092579

 MMsINC code: MMs03538712
Type: Neutral
Formula: C12H10O4
SMILES:   O(CC(O)=O)c1cc2cc(O)ccc2cc1
InChI:   InChI=1/C12H10O4/c13-10-3-1-8-2-4-11(6-9(8)5-10)16-7-12(14)15/h1-6,13H,7H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -2.94703  SlogP: 2.0088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00735827  Sterimol/B1: 2.3012  Sterimol/B2: 2.44683  Sterimol/B3: 2.82581
  Sterimol/B4: 5.33962  Sterimol/L: 14.5665 
 
 Surface and Volume Properties
  Accessible surface: 421.255  Positive charged surface: 232.124  Negative charged surface: 178.06  Volume: 197.125
  Hydrophobic surface: 259.684  Hydrophilic surface: 161.571
 
 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


MMs03538713
PUBCHEM-ZINC06092579