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PUBCHEM-ZINC06069040

 MMsINC code: MMs03521961
Type: Neutral
Formula: C23H16O7
SMILES:   O1C2(c3c(cc(cc3)C(O)=O)C1=O)c1c(Oc3c2ccc(O)c3C)c(C)c(O)cc1
InChI:   InChI=1/C23H16O7/c1-10-17(24)7-5-15-19(10)29-20-11(2)18(25)8-6-16(20)23(15)14-4-3-12(21(26)27)9-13(14)22(28)30-23/h3-9,24-25H,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.374 g/mol  logS: -5.5402  SlogP: 4.29234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217982  Sterimol/B1: 3.41325  Sterimol/B2: 4.15406  Sterimol/B3: 6.20941
  Sterimol/B4: 8.76428  Sterimol/L: 14.2206 
 
 Surface and Volume Properties
  Accessible surface: 609.955  Positive charged surface: 333.672  Negative charged surface: 276.283  Volume: 353.375
  Hydrophobic surface: 370.537  Hydrophilic surface: 239.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03521962
PUBCHEM-ZINC06069040