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AURORAFEINCHEMIE-ZINC02660864

 MMsINC code: MMs00455414
Type: Neutral
Formula: C22H26N2O6
SMILES:   O1CCOc2c1cc(NC(=O)C(NC(=O)c1cc(OC)cc(OC)c1)C(C)C)cc2
InChI:   InChI=1/C22H26N2O6/c1-13(2)20(24-21(25)14-9-16(27-3)12-17(10-14)28-4)22(26)23-15-5-6-18-19(11-15)30-8-7-29-18/h5-6,9-13,20H,7-8H2,1-4H3,(H,23,26)(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.458 g/mol  logS: -4.60855  SlogP: 2.8681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455112  Sterimol/B1: 2.25321  Sterimol/B2: 3.8772  Sterimol/B3: 3.93578
  Sterimol/B4: 9.3819  Sterimol/L: 21.2353 
 
 Surface and Volume Properties
  Accessible surface: 703.793  Positive charged surface: 519.996  Negative charged surface: 183.797  Volume: 389.875
  Hydrophobic surface: 572.795  Hydrophilic surface: 130.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.