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AURORAFEINCHEMIE-ZINC02654322

 MMsINC code: MMs00455375
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1ccc(NC(=O)C(NC(OCc2ccccc2)=O)C(CC)C)cc1
InChI:   InChI=1/C22H28N2O4/c1-4-16(3)20(24-22(26)28-15-17-9-7-6-8-10-17)21(25)23-18-11-13-19(14-12-18)27-5-2/h6-14,16,20H,4-5,15H2,1-3H3,(H,23,25)(H,24,26)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -5.22782  SlogP: 4.6313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469692  Sterimol/B1: 2.55119  Sterimol/B2: 3.77274  Sterimol/B3: 5.67356
  Sterimol/B4: 8.15795  Sterimol/L: 20.5534 
 
 Surface and Volume Properties
  Accessible surface: 708.995  Positive charged surface: 452.215  Negative charged surface: 256.781  Volume: 384.375
  Hydrophobic surface: 570.144  Hydrophilic surface: 138.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.