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ASINEX-ZINC00330816

 MMsINC code: MMs00119548
Type: Neutral
Formula: C15H14BrNO2
SMILES:   Brc1ccccc1C(=O)Nc1cc(C)c(cc1O)C
InChI:   InChI=1/C15H14BrNO2/c1-9-7-13(14(18)8-10(9)2)17-15(19)11-5-3-4-6-12(11)16/h3-8,18H,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=92.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.186 g/mol  logS: -5.03115  SlogP: 4.02384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212355  Sterimol/B1: 2.54338  Sterimol/B2: 2.98832  Sterimol/B3: 3.58022
  Sterimol/B4: 6.84448  Sterimol/L: 15.1758 
 
 Surface and Volume Properties
  Accessible surface: 506.59  Positive charged surface: 256.933  Negative charged surface: 249.657  Volume: 265.625
  Hydrophobic surface: 440.615  Hydrophilic surface: 65.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.