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ASINEX-ZINC04713620

 MMsINC code: MMs00363123
Type: Neutral
Formula: C17H25NO6
SMILES:   O1C(CO)C(OCc2ccccc2)C(OC)C(NC(=O)C)C1OC
InChI:   InChI=1/C17H25NO6/c1-11(20)18-14-16(21-2)15(13(9-19)24-17(14)22-3)23-10-12-7-5-4-6-8-12/h4-8,13-17,19H,9-10H2,1-3H3,(H,18,20)/t13-,14-,15+,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.388 g/mol  logS: -1.93596  SlogP: 0.7215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324856  Sterimol/B1: 2.47599  Sterimol/B2: 5.29667  Sterimol/B3: 5.42641
  Sterimol/B4: 9.80634  Sterimol/L: 13.8933 
 
 Surface and Volume Properties
  Accessible surface: 620.028  Positive charged surface: 454.92  Negative charged surface: 165.109  Volume: 327
  Hydrophobic surface: 514.563  Hydrophilic surface: 105.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.