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PUBCHEM-ZINC01441327

 MMsINC code: MMs02805963
Type: Neutral
Formula: C17H15BrN2O3
SMILES:   Brc1ccc(cc1)C(=O)COc1nc(cc(COC)c1C#N)C
InChI:   InChI=1/C17H15BrN2O3/c1-11-7-13(9-22-2)15(8-19)17(20-11)23-10-16(21)12-3-5-14(18)6-4-12/h3-7H,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.222 g/mol  logS: -4.45854  SlogP: 3.6987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00824504  Sterimol/B1: 1.969  Sterimol/B2: 2.37676  Sterimol/B3: 2.5121
  Sterimol/B4: 8.74173  Sterimol/L: 19.7519 
 
 Surface and Volume Properties
  Accessible surface: 615.06  Positive charged surface: 340.107  Negative charged surface: 274.953  Volume: 316.25
  Hydrophobic surface: 491.717  Hydrophilic surface: 123.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.