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CHEMSTAR-ZINC04506813

 MMsINC code: MMs01113364
Type: Neutral
Formula: C15H17BrN2O3
SMILES:   Brc1cc(\C=C(/C(=O)NC(C)C)\C#N)c(OC)c(OC)c1
InChI:   InChI=1/C15H17BrN2O3/c1-9(2)18-15(19)11(8-17)5-10-6-12(16)7-13(20-3)14(10)21-4/h5-7,9H,1-4H3,(H,18,19)/b11-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.216 g/mol  logS: -4.26936  SlogP: 2.89788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316478  Sterimol/B1: 3.04193  Sterimol/B2: 3.59374  Sterimol/B3: 5.16951
  Sterimol/B4: 6.26945  Sterimol/L: 16.7173 
 
 Surface and Volume Properties
  Accessible surface: 572.253  Positive charged surface: 348.993  Negative charged surface: 223.259  Volume: 298.625
  Hydrophobic surface: 432.73  Hydrophilic surface: 139.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.