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ASINEX-ZINC00798155

 MMsINC code: MMs00168787
Type: Tautomer
Formula: C23H24N2O5
SMILES:   O1c2c(C\3CC1(N(C)C(=O)/C/3=C(\O)/Nc1ccc(cc1)C(OCC)=O)C)cccc2
InChI:   InChI=1/C23H24N2O5/c1-4-29-22(28)14-9-11-15(12-10-14)24-20(26)19-17-13-23(2,25(3)21(19)27)30-18-8-6-5-7-16(17)18/h5-12,17,24,26H,4,13H2,1-3H3/b20-19+/t17-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.83924  SlogP: 3.7993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912674  Sterimol/B1: 3.77446  Sterimol/B2: 4.52158  Sterimol/B3: 5.13979
  Sterimol/B4: 7.2242  Sterimol/L: 18.2108 
 
 Surface and Volume Properties
  Accessible surface: 669.054  Positive charged surface: 437.983  Negative charged surface: 231.071  Volume: 382.625
  Hydrophobic surface: 531.038  Hydrophilic surface: 138.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00168784
ASINEX-ZINC00798155