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PUBCHEM-ZINC05166730

 MMsINC code: MMs03219124
Type: Neutral
Formula: C19H16O9
SMILES:   O1C2Oc3cc(OC)c4C5=C(C(=O)CC5)C(Oc4c3C2C(O)C1OC(=O)C)=O
InChI:   InChI=1/C19H16O9/c1-6(20)25-19-15(22)14-13-10(26-18(14)28-19)5-9(24-2)12-7-3-4-8(21)11(7)17(23)27-16(12)13/h5,14-15,18-19,22H,3-4H2,1-2H3/t14-,15-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.328 g/mol  logS: -3.45933  SlogP: 0.8131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0606998  Sterimol/B1: 2.15585  Sterimol/B2: 5.24404  Sterimol/B3: 5.50085
  Sterimol/B4: 5.90926  Sterimol/L: 17.1013 
 
 Surface and Volume Properties
  Accessible surface: 592.239  Positive charged surface: 392.765  Negative charged surface: 199.474  Volume: 321.75
  Hydrophobic surface: 372.588  Hydrophilic surface: 219.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.