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NCID-ZINC01730690

 MMsINC code: MMs02353542
Type: Neutral
Formula: C22H24O9
SMILES:   O1c2c(c(OC)c(OC)c(OC)c2OC)C(=O)C=C1c1cc(OC)c(OC)cc1OC
InChI:   InChI=1/C22H24O9/c1-24-13-10-16(26-3)15(25-2)8-11(13)14-9-12(23)17-18(27-4)20(28-5)22(30-7)21(29-6)19(17)31-14/h8-10H,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.425 g/mol  logS: -4.90115  SlogP: 3.363  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802511  Sterimol/B1: 2.20429  Sterimol/B2: 3.04882  Sterimol/B3: 5.0392
  Sterimol/B4: 8.96492  Sterimol/L: 18.1903 
 
 Surface and Volume Properties
  Accessible surface: 697.522  Positive charged surface: 607.806  Negative charged surface: 89.7157  Volume: 395.125
  Hydrophobic surface: 624.596  Hydrophilic surface: 72.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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.