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PUBCHEM-ZINC02954731

 MMsINC code: MMs02966233
Type: Neutral
Formula: C23H17BrN2O4
SMILES:   Brc1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C23H17BrN2O4/c24-18-11-9-16(10-12-18)21(27)26-20(13-15-5-2-1-3-6-15)22(28)25-19-8-4-7-17(14-19)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30)/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.303 g/mol  logS: -6.9265  SlogP: 4.5569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577093  Sterimol/B1: 3.32593  Sterimol/B2: 3.48898  Sterimol/B3: 3.75056
  Sterimol/B4: 10.5061  Sterimol/L: 17.1352 
 
 Surface and Volume Properties
  Accessible surface: 687.172  Positive charged surface: 312.113  Negative charged surface: 375.058  Volume: 391.625
  Hydrophobic surface: 529.322  Hydrophilic surface: 157.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02966234
PUBCHEM-ZINC02954731