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PUBCHEM-ZINC05712238

MMsINC code: MMs03355632

Type: Neutral
Formula: C21H22O7
SMILES:   O(C)c1c(OC)c(OC)ccc1\C=C\C(=O)c1ccc(OC)cc1OC(=O)C
InChI:   InChI=1/C21H22O7/c1-13(22)28-19-12-15(24-2)8-9-16(19)17(23)10-6-14-7-11-18(25-3)21(27-5)20(14)26-4/h6-12H,1-5H3/b10-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=152.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.4 g/mol  logS: -4.51855  SlogP: 3.5424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338686  Sterimol/B1: 1.969  Sterimol/B2: 2.8237  Sterimol/B3: 4.33484
  Sterimol/B4: 9.75262  Sterimol/L: 17.3848 
 
 Surface and Volume Properties
  Accessible surface: 677.317  Positive charged surface: 496.149  Negative charged surface: 181.168  Volume: 367.375
  Hydrophobic surface: 594.884  Hydrophilic surface: 82.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.