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SPECS-ZINC00674676

 MMsINC code: MMs03933340
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1cc(ccc1C)C(=O)N\N=C(/C)\c1ccc(O)cc1O
InChI:   InChI=1/C16H15BrN2O3/c1-9-3-4-11(7-14(9)17)16(22)19-18-10(2)13-6-5-12(20)8-15(13)21/h3-8,20-21H,1-2H3,(H,19,22)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -4.37127  SlogP: 3.32272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00618222  Sterimol/B1: 2.23004  Sterimol/B2: 2.5131  Sterimol/B3: 4.52284
  Sterimol/B4: 4.63484  Sterimol/L: 18.0608 
 
 Surface and Volume Properties
  Accessible surface: 569.111  Positive charged surface: 282.244  Negative charged surface: 286.867  Volume: 298
  Hydrophobic surface: 430.326  Hydrophilic surface: 138.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.