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PUBCHEM-ZINC00086913

 MMsINC code: MMs02632167
Type: Neutral
Formula: C15H10BrNO2
SMILES:   Brc1cc\2c(NC(=O)/C/2=C/c2ccc(O)cc2)cc1
InChI:   InChI=1/C15H10BrNO2/c16-10-3-6-14-12(8-10)13(15(19)17-14)7-9-1-4-11(18)5-2-9/h1-8,18H,(H,17,19)/b13-7+

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Potential Energy
Epot(MMFF94)=82.2686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.154 g/mol  logS: -4.72112  SlogP: 3.6474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643945  Sterimol/B1: 2.15658  Sterimol/B2: 3.87553  Sterimol/B3: 3.90179
  Sterimol/B4: 7.37056  Sterimol/L: 12.6941 
 
 Surface and Volume Properties
  Accessible surface: 468.553  Positive charged surface: 220.383  Negative charged surface: 248.17  Volume: 252.875
  Hydrophobic surface: 335.572  Hydrophilic surface: 132.981
 
 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.