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ASINEX-ZINC00778944

 MMsINC code: MMs00158716
Type: Tautomer
Formula: C23H25NO5
SMILES:   O(CC)c1ccc(cc1)C1N(CC(O)C)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C23H25NO5/c1-4-29-18-11-9-16(10-12-18)20-19(21(26)17-7-5-14(2)6-8-17)22(27)23(28)24(20)13-15(3)25/h5-12,15,20,25,27H,4,13H2,1-3H3/t15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -4.83878  SlogP: 3.44832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157652  Sterimol/B1: 2.26283  Sterimol/B2: 4.11525  Sterimol/B3: 4.41769
  Sterimol/B4: 10.8952  Sterimol/L: 15.9732 
 
 Surface and Volume Properties
  Accessible surface: 671.795  Positive charged surface: 434.764  Negative charged surface: 237.032  Volume: 383.875
  Hydrophobic surface: 502.46  Hydrophilic surface: 169.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00158715
ASINEX-ZINC00778944