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CHEMBRIDGE-ZINC00476213

 MMsINC code: MMs00629277
Type: Neutral
Formula: C11H6BrClFNO2
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(Cl)cc1F
InChI:   InChI=1/C11H6BrClFNO2/c12-10-4-3-9(17-10)11(16)15-8-2-1-6(13)5-7(8)14/h1-5H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.529 g/mol  logS: -5.53736  SlogP: 4.0869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104564  Sterimol/B1: 2.48449  Sterimol/B2: 2.5508  Sterimol/B3: 2.7195
  Sterimol/B4: 5.59161  Sterimol/L: 15.4918 
 
 Surface and Volume Properties
  Accessible surface: 463.726  Positive charged surface: 152.156  Negative charged surface: 311.57  Volume: 224.75
  Hydrophobic surface: 414.313  Hydrophilic surface: 49.413
 
 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.