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ASINEX-ZINC04671029

 MMsINC code: MMs00358927
Type: Neutral
Formula: C22H28O8
SMILES:   O1c2cc(ccc2OC1)C1C(C(OC(C)C)=O)C(O)(CC(=O)C1C(OC(C)C)=O)C
InChI:   InChI=1/C22H28O8/c1-11(2)29-20(24)18-14(23)9-22(5,26)19(21(25)30-12(3)4)17(18)13-6-7-15-16(8-13)28-10-27-15/h6-8,11-12,17-19,26H,9-10H2,1-5H3/t17-,18+,19+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.458 g/mol  logS: -3.37449  SlogP: 2.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249694  Sterimol/B1: 2.97219  Sterimol/B2: 4.87163  Sterimol/B3: 6.3306
  Sterimol/B4: 8.65431  Sterimol/L: 15.0801 
 
 Surface and Volume Properties
  Accessible surface: 661.418  Positive charged surface: 454.16  Negative charged surface: 207.258  Volume: 389.625
  Hydrophobic surface: 419.679  Hydrophilic surface: 241.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.