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PUBCHEM-ZINC05257135

 MMsINC code: MMs03228447
Type: Tautomer
Formula: C21H20O6
SMILES:   O1c2cc(C(C=3C(=O)CCCC=3O)c3ccc(OC)cc3)c(O)cc2OC1
InChI:   InChI=1/C21H20O6/c1-25-13-7-5-12(6-8-13)20(21-15(22)3-2-4-16(21)23)14-9-18-19(10-17(14)24)27-11-26-18/h5-10,20,22,24H,2-4,11H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.385 g/mol  logS: -3.34119  SlogP: 3.8265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.240101  Sterimol/B1: 2.68832  Sterimol/B2: 3.75337  Sterimol/B3: 5.05742
  Sterimol/B4: 8.9141  Sterimol/L: 14.572 
 
 Surface and Volume Properties
  Accessible surface: 582.448  Positive charged surface: 415.755  Negative charged surface: 166.693  Volume: 332.5
  Hydrophobic surface: 432.088  Hydrophilic surface: 150.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03228446
PUBCHEM-ZINC05257135