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ASINEX-ZINC00225410

 MMsINC code: MMs00094211
Type: Neutral
Formula: C8H8BrNO
SMILES:   Brc1ccc(cc1N)C(=O)C
InChI:   InChI=1/C8H8BrNO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.062 g/mol  logS: -2.50842  SlogP: 2.2339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143558  Sterimol/B1: 2.16534  Sterimol/B2: 2.51215  Sterimol/B3: 3.78763
  Sterimol/B4: 4.39922  Sterimol/L: 11.1841 
 
 Surface and Volume Properties
  Accessible surface: 356.113  Positive charged surface: 160.906  Negative charged surface: 195.207  Volume: 165.625
  Hydrophobic surface: 264.828  Hydrophilic surface: 91.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.