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ALFAAESAR-ZINC00336792

 MMsINC code: MMs00020803
Type: Neutral
Formula: C7H6BrNO
SMILES:   Brc1cc(cnc1)C(=O)C
InChI:   InChI=1/C7H6BrNO/c1-5(10)6-2-7(8)4-9-3-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.035 g/mol  logS: -1.5294  SlogP: 2.0467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199477  Sterimol/B1: 2.37441  Sterimol/B2: 2.3757  Sterimol/B3: 3.462
  Sterimol/B4: 3.84914  Sterimol/L: 11.065 
 
 Surface and Volume Properties
  Accessible surface: 330.999  Positive charged surface: 159.02  Negative charged surface: 171.979  Volume: 151.875
  Hydrophobic surface: 276.06  Hydrophilic surface: 54.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.