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AURORAFEINCHEMIE-ZINC02636769

 MMsINC code: MMs00455268
Type: Neutral
Formula: C22H30N2O4
SMILES:   o1nc(C)c(COC(=O)C(NC(=O)c2ccc(cc2)C(C)(C)C)C(C)C)c1C
InChI:   InChI=1/C22H30N2O4/c1-13(2)19(21(26)27-12-18-14(3)24-28-15(18)4)23-20(25)16-8-10-17(11-9-16)22(5,6)7/h8-11,13,19H,12H2,1-7H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -5.73054  SlogP: 4.35314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757264  Sterimol/B1: 2.4708  Sterimol/B2: 4.25333  Sterimol/B3: 5.99346
  Sterimol/B4: 6.0904  Sterimol/L: 19.6722 
 
 Surface and Volume Properties
  Accessible surface: 690.379  Positive charged surface: 416.415  Negative charged surface: 273.964  Volume: 392
  Hydrophobic surface: 523.719  Hydrophilic surface: 166.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.