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ASINEX-ZINC00864450

 MMsINC code: MMs00198958
Type: Tautomer
Formula: C23H23NO5
SMILES:   O1CCCC1CN1C(\C(=C(\O)/c2ccc(cc2)C)\C(=O)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C23H23NO5/c1-14-4-6-16(7-5-14)21(26)19-20(15-8-10-17(25)11-9-15)24(23(28)22(19)27)13-18-3-2-12-29-18/h4-11,18,20,25-26H,2-3,12-13H2,1H3/b21-19+/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.439 g/mol  logS: -4.66959  SlogP: 3.39682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104792  Sterimol/B1: 3.33894  Sterimol/B2: 3.85937  Sterimol/B3: 4.65408
  Sterimol/B4: 9.43541  Sterimol/L: 17.3939 
 
 Surface and Volume Properties
  Accessible surface: 653.141  Positive charged surface: 416.166  Negative charged surface: 236.975  Volume: 371.625
  Hydrophobic surface: 514.389  Hydrophilic surface: 138.752
 
 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:


MMs00198955
ASINEX-ZINC00864450