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CHEMBRIDGE-ZINC01194025

 MMsINC code: MMs00685248
Type: Neutral
Formula: C22H19BrN2O3
SMILES:   Brc1cc(C(NCC(O)=O)c2ccccc2)c(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C22H19BrN2O3/c23-17-11-12-19(25-22(28)16-9-5-2-6-10-16)18(13-17)21(24-14-20(26)27)15-7-3-1-4-8-15/h1-13,21,24H,14H2,(H,25,28)(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.309 g/mol  logS: -5.9495  SlogP: 4.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31872  Sterimol/B1: 2.46585  Sterimol/B2: 4.15749  Sterimol/B3: 6.77938
  Sterimol/B4: 9.10216  Sterimol/L: 15.2292 
 
 Surface and Volume Properties
  Accessible surface: 659.926  Positive charged surface: 317.263  Negative charged surface: 342.663  Volume: 377.625
  Hydrophobic surface: 526.208  Hydrophilic surface: 133.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.