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PUBCHEM-ZINC06567522

 MMsINC code: MMs03801502
Type: Neutral
Formula: C16H14O5
SMILES:   O1c2c(ccc(O)c2)C(c2c1cc(O)cc2)CCC(O)=O
InChI:   InChI=1/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.283 g/mol  logS: -2.96695  SlogP: 3.2002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106426  Sterimol/B1: 2.52546  Sterimol/B2: 4.12972  Sterimol/B3: 4.78153
  Sterimol/B4: 6.67449  Sterimol/L: 12.6201 
 
 Surface and Volume Properties
  Accessible surface: 496.82  Positive charged surface: 298.446  Negative charged surface: 198.373  Volume: 254.625
  Hydrophobic surface: 294.933  Hydrophilic surface: 201.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03801503
PUBCHEM-ZINC06567522