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PUBCHEM-ZINC05077497

 MMsINC code: MMs03197808
Type: Neutral
Formula: C16H14BrNO3
SMILES:   Brc1cc(C(O)=O)c(NC(=O)c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C16H14BrNO3/c1-9-3-4-11(7-10(9)2)15(19)18-14-6-5-12(17)8-13(14)16(20)21/h3-8H,1-2H3,(H,18,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=78.5659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.196 g/mol  logS: -5.3625  SlogP: 4.01644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213382  Sterimol/B1: 2.47622  Sterimol/B2: 3.0046  Sterimol/B3: 4.09876
  Sterimol/B4: 5.5698  Sterimol/L: 16.4647 
 
 Surface and Volume Properties
  Accessible surface: 542.36  Positive charged surface: 257.028  Negative charged surface: 285.332  Volume: 285.5
  Hydrophobic surface: 427.289  Hydrophilic surface: 115.071
 
 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


MMs03197809
PUBCHEM-ZINC05077497