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CHEMDIV-ZINC00486047

MMsINC code: MMs00853961

Type: Neutral
Formula: C16H12O5
SMILES:   O1c2c(ccc(O)c2O)C(=CC1=O)c1ccc(OC)cc1
InChI:   InChI=1/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-14(18)21-16-11(12)6-7-13(17)15(16)19/h2-8,17,19H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.3733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.267 g/mol  logS: -3.87497  SlogP: 2.27439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637885  Sterimol/B1: 2.72769  Sterimol/B2: 3.56164  Sterimol/B3: 4.07849
  Sterimol/B4: 6.76108  Sterimol/L: 14.9829 
 
 Surface and Volume Properties
  Accessible surface: 496.413  Positive charged surface: 310.571  Negative charged surface: 185.841  Volume: 254
  Hydrophobic surface: 324.905  Hydrophilic surface: 171.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.