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CHEMBRIDGE-ZINC04191746

 MMsINC code: MMs00765479
Type: Neutral
Formula: C16H15BrN2O2
SMILES:   Brc1ccc(cc1)/C(=N/OC(=O)CCc1ccccc1)/N
InChI:   InChI=1/C16H15BrN2O2/c17-14-9-7-13(8-10-14)16(18)19-21-15(20)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H2,18,19)

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Potential Energy
Epot(MMFF94)=83.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.212 g/mol  logS: -4.96201  SlogP: 3.24537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033052  Sterimol/B1: 3.61716  Sterimol/B2: 3.61859  Sterimol/B3: 3.73379
  Sterimol/B4: 4.62315  Sterimol/L: 19.918 
 
 Surface and Volume Properties
  Accessible surface: 584.939  Positive charged surface: 290.416  Negative charged surface: 294.523  Volume: 294
  Hydrophobic surface: 476.254  Hydrophilic surface: 108.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.