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ASINEX-ZINC04108499

 MMsINC code: MMs00304042
Type: Neutral
Formula: C21H28O8
SMILES:   O(CCC)c1ccc(cc1OC)C1C(C(OC)=O)C(O)(CC(=O)C1C(OC)=O)C
InChI:   InChI=1/C21H28O8/c1-6-9-29-14-8-7-12(10-15(14)26-3)16-17(19(23)27-4)13(22)11-21(2,25)18(16)20(24)28-5/h7-8,10,16-18,25H,6,9,11H2,1-5H3/t16-,17-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.447 g/mol  logS: -2.74029  SlogP: 1.8698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242454  Sterimol/B1: 3.89735  Sterimol/B2: 5.72121  Sterimol/B3: 5.97024
  Sterimol/B4: 7.2801  Sterimol/L: 16.3163 
 
 Surface and Volume Properties
  Accessible surface: 664.912  Positive charged surface: 514.13  Negative charged surface: 150.782  Volume: 381.375
  Hydrophobic surface: 504.441  Hydrophilic surface: 160.471
 
 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.