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NCID-ZINC01671674

 MMsINC code: MMs02307697
Type: Neutral
Formula: C23H16BrNO
SMILES:   BrCC(=O)c1cc(nc2c1cccc2-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H16BrNO/c24-15-22(26)20-14-21(17-10-5-2-6-11-17)25-23-18(12-7-13-19(20)23)16-8-3-1-4-9-16/h1-14H,15H2

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Potential Energy
Epot(MMFF94)=119.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.291 g/mol  logS: -8.19342  SlogP: 6.1464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0379798  Sterimol/B1: 3.07851  Sterimol/B2: 3.1128  Sterimol/B3: 6.47426
  Sterimol/B4: 7.43049  Sterimol/L: 15.4802 
 
 Surface and Volume Properties
  Accessible surface: 608.312  Positive charged surface: 272.762  Negative charged surface: 320.898  Volume: 354.875
  Hydrophobic surface: 477.744  Hydrophilic surface: 130.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.