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CHEMBRIDGE-ZINC01216268

 MMsINC code: MMs00689462
Type: Neutral
Formula: C21H16BrNO3
SMILES:   Brc1cc(C(O)=O)c(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C21H16BrNO3/c22-16-11-12-18(17(13-16)21(25)26)23-20(24)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H,23,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=112.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.267 g/mol  logS: -6.11859  SlogP: 4.9179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138872  Sterimol/B1: 2.49523  Sterimol/B2: 3.55573  Sterimol/B3: 4.32227
  Sterimol/B4: 9.21599  Sterimol/L: 15.4335 
 
 Surface and Volume Properties
  Accessible surface: 609.812  Positive charged surface: 298.629  Negative charged surface: 311.183  Volume: 347.375
  Hydrophobic surface: 515.409  Hydrophilic surface: 94.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs00689463
CHEMBRIDGE-ZINC01216268