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CHEMBRIDGE-ZINC01531669

 MMsINC code: MMs00694632
Type: Neutral
Formula: C21H22O8
SMILES:   O1c2c(c(OC)c(OC)c(OC)c2OC)C(=O)C=C1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.399 g/mol  logS: -4.85077  SlogP: 3.3544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.038349  Sterimol/B1: 3.31478  Sterimol/B2: 3.53095  Sterimol/B3: 4.75538
  Sterimol/B4: 6.76355  Sterimol/L: 18.4456 
 
 Surface and Volume Properties
  Accessible surface: 646.742  Positive charged surface: 529.134  Negative charged surface: 117.609  Volume: 368.625
  Hydrophobic surface: 572.972  Hydrophilic surface: 73.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.