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CHEMBRIDGE-ZINC04755220

 MMsINC code: MMs00784736
Type: Neutral
Formula: C17H17BrN2O2
SMILES:   Brc1ccc(cc1)/C(=N/OC(=O)CCCc1ccccc1)/N
InChI:   InChI=1/C17H17BrN2O2/c18-15-11-9-14(10-12-15)17(19)20-22-16(21)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.239 g/mol  logS: -5.47723  SlogP: 3.63547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296227  Sterimol/B1: 3.52679  Sterimol/B2: 3.61718  Sterimol/B3: 3.6182
  Sterimol/B4: 5.58513  Sterimol/L: 19.9895 
 
 Surface and Volume Properties
  Accessible surface: 610.592  Positive charged surface: 315.089  Negative charged surface: 295.503  Volume: 312
  Hydrophobic surface: 505.112  Hydrophilic surface: 105.48
 
 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.