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PUBCHEM-ZINC01017196

 MMsINC code: MMs02757811
Type: Neutral
Formula: C15H14BrNO2
SMILES:   Brc1ccc(cc1)C(=O)Nc1cc(ccc1)C(O)C
InChI:   InChI=1/C15H14BrNO2/c1-10(18)12-3-2-4-14(9-12)17-15(19)11-5-7-13(16)8-6-11/h2-10,18H,1H3,(H,17,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=67.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.186 g/mol  logS: -4.54349  SlogP: 3.8502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289275  Sterimol/B1: 2.17616  Sterimol/B2: 2.7108  Sterimol/B3: 3.65777
  Sterimol/B4: 6.11215  Sterimol/L: 16.841 
 
 Surface and Volume Properties
  Accessible surface: 519.412  Positive charged surface: 255.463  Negative charged surface: 263.949  Volume: 269.375
  Hydrophobic surface: 415.91  Hydrophilic surface: 103.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.