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ASINEX-ZINC00259053

 MMsINC code: MMs00101398
Type: Neutral
Formula: C11H7BrFNO2
SMILES:   Brc1oc(cc1)C(=O)Nc1ccccc1F
InChI:   InChI=1/C11H7BrFNO2/c12-10-6-5-9(16-10)11(15)14-8-4-2-1-3-7(8)13/h1-6H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.084 g/mol  logS: -4.80307  SlogP: 3.4335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108016  Sterimol/B1: 2.48506  Sterimol/B2: 2.55166  Sterimol/B3: 2.71949
  Sterimol/B4: 5.63139  Sterimol/L: 14.2754 
 
 Surface and Volume Properties
  Accessible surface: 442.381  Positive charged surface: 176.227  Negative charged surface: 266.154  Volume: 210.75
  Hydrophobic surface: 392.603  Hydrophilic surface: 49.778
 
 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.