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PUBCHEM-ZINC00642789

 MMsINC code: MMs02718922
Type: Neutral
Formula: C15H13Br2NO2
SMILES:   Brc1ccc(Br)cc1C(=O)Nc1cc(ccc1)C(O)C
InChI:   InChI=1/C15H13Br2NO2/c1-9(19)10-3-2-4-12(7-10)18-15(20)13-8-11(16)5-6-14(13)17/h2-9,19H,1H3,(H,18,20)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=78.5803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.082 g/mol  logS: -5.63388  SlogP: 4.6127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306347  Sterimol/B1: 2.30466  Sterimol/B2: 3.60481  Sterimol/B3: 4.20276
  Sterimol/B4: 6.41963  Sterimol/L: 15.4001 
 
 Surface and Volume Properties
  Accessible surface: 550.792  Positive charged surface: 235.882  Negative charged surface: 314.91  Volume: 294.375
  Hydrophobic surface: 460.391  Hydrophilic surface: 90.401
 
 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.