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IBS-ZINC02124593

 MMsINC code: MMs01791092
Type: Neutral
Formula: C24H22N2O5
SMILES:   Oc1ccccc1\C=N\c1cc(ccc1)C(O)C(NC(=O)Cc1ccccc1)C(O)=O
InChI:   InChI=1/C24H22N2O5/c27-20-12-5-4-9-18(20)15-25-19-11-6-10-17(14-19)23(29)22(24(30)31)26-21(28)13-16-7-2-1-3-8-16/h1-12,14-15,22-23,27,29H,13H2,(H,26,28)(H,30,31)/b25-15+/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -4.71647  SlogP: 3.08377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962553  Sterimol/B1: 2.67209  Sterimol/B2: 3.59639  Sterimol/B3: 5.68929
  Sterimol/B4: 9.36044  Sterimol/L: 19.7593 
 
 Surface and Volume Properties
  Accessible surface: 715.977  Positive charged surface: 410.64  Negative charged surface: 305.337  Volume: 396.875
  Hydrophobic surface: 523.932  Hydrophilic surface: 192.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01791093
IBS-ZINC02124593