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ENAMINE-ZINC05445610

 MMsINC code: MMs01614162
Type: Neutral
Formula: C22H20O6
SMILES:   O1CCOC(OC(=O)\C=C\c2ccccc2)C1OC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C22H20O6/c23-19(13-11-17-7-3-1-4-8-17)27-21-22(26-16-15-25-21)28-20(24)14-12-18-9-5-2-6-10-18/h1-14,21-22H,15-16H2/b13-11+,14-12+/t21-,22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.396 g/mol  logS: -5.1499  SlogP: 3.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422638  Sterimol/B1: 2.33013  Sterimol/B2: 2.8916  Sterimol/B3: 4.23269
  Sterimol/B4: 10.8927  Sterimol/L: 19.5791 
 
 Surface and Volume Properties
  Accessible surface: 704.186  Positive charged surface: 394.891  Negative charged surface: 309.295  Volume: 360.25
  Hydrophobic surface: 609.224  Hydrophilic surface: 94.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.