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PUBCHEM-ZINC06404086

 MMsINC code: MMs03708672
Type: Neutral
Formula: C21H20O9
SMILES:   O1c2c(cc3OCOc3c2)C(C2C1(O)COC2=O)c1ccc(OC)c(OC)c1OC
InChI:   InChI=1/C21H20O9/c1-24-12-5-4-10(18(25-2)19(12)26-3)16-11-6-14-15(29-9-28-14)7-13(11)30-21(23)8-27-20(22)17(16)21/h4-7,16-17,23H,8-9H2,1-3H3/t16-,17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.382 g/mol  logS: -3.53474  SlogP: 1.827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292384  Sterimol/B1: 2.1608  Sterimol/B2: 6.34603  Sterimol/B3: 6.66025
  Sterimol/B4: 7.45974  Sterimol/L: 13.3937 
 
 Surface and Volume Properties
  Accessible surface: 617.44  Positive charged surface: 475.247  Negative charged surface: 142.194  Volume: 357.625
  Hydrophobic surface: 456.094  Hydrophilic surface: 161.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.