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NCID-ZINC01735581

 MMsINC code: MMs02357557
Type: Neutral
Formula: C28H24N2O5
SMILES:   O(c1ccc(NC(C(O)=O)c2ccccc2)cc1)c1ccc(NC(C(O)=O)c2ccccc2)cc1
InChI:   InChI=1/C28H24N2O5/c31-27(32)25(19-7-3-1-4-8-19)29-21-11-15-23(16-12-21)35-24-17-13-22(14-18-24)30-26(28(33)34)20-9-5-2-6-10-20/h1-18,25-26,29-30H,(H,31,32)(H,33,34)/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.509 g/mol  logS: -6.28799  SlogP: 6.1455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482936  Sterimol/B1: 2.63099  Sterimol/B2: 3.69884  Sterimol/B3: 4.91453
  Sterimol/B4: 8.19046  Sterimol/L: 21.8114 
 
 Surface and Volume Properties
  Accessible surface: 787.339  Positive charged surface: 425.485  Negative charged surface: 361.855  Volume: 444.125
  Hydrophobic surface: 611.673  Hydrophilic surface: 175.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02357558
NCID-ZINC01735581