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ASINEX-ZINC04726008

 MMsINC code: MMs00366614
Type: Tautomer
Formula: C22H29NO4
SMILES:   O=C1C(C(OC)=O)C(C\C(=N/CCc2ccccc2)\C1C(=O)CCC)(C)C
InChI:   InChI=1/C22H29NO4/c1-5-9-17(24)18-16(23-13-12-15-10-7-6-8-11-15)14-22(2,3)19(20(18)25)21(26)27-4/h6-8,10-11,18-19H,5,9,12-14H2,1-4H3/b23-16+/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -4.41718  SlogP: 3.44367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0966015  Sterimol/B1: 2.17267  Sterimol/B2: 3.72066  Sterimol/B3: 4.07423
  Sterimol/B4: 10.3338  Sterimol/L: 17.7013 
 
 Surface and Volume Properties
  Accessible surface: 672.873  Positive charged surface: 454.862  Negative charged surface: 218.012  Volume: 374.125
  Hydrophobic surface: 551.924  Hydrophilic surface: 120.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00366613
ASINEX-ZINC04726008