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AURORAFEINCHEMIE-ZINC05645457

 MMsINC code: MMs00476362
Type: Tautomer
Formula: C22H29NO4
SMILES:   OC=1CC(C)(C)C(C(OC)=O)C(=O)C=1/C(=N/CCc1ccccc1)/CCC
InChI:   InChI=1/C22H29NO4/c1-5-9-16(23-13-12-15-10-7-6-8-11-15)18-17(24)14-22(2,3)19(20(18)25)21(26)27-4/h6-8,10-11,19,24H,5,9,12-14H2,1-4H3/b23-16+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -4.51884  SlogP: 4.07047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0773241  Sterimol/B1: 2.25839  Sterimol/B2: 3.71965  Sterimol/B3: 4.3602
  Sterimol/B4: 10.4381  Sterimol/L: 17.4394 
 
 Surface and Volume Properties
  Accessible surface: 665.99  Positive charged surface: 432.596  Negative charged surface: 233.393  Volume: 377.125
  Hydrophobic surface: 528.189  Hydrophilic surface: 137.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00476361
AURORAFEINCHEMIE-ZINC05645457