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CHEMBRIDGE-ZINC02737386

 MMsINC code: MMs00714424
Type: Neutral
Formula: C16H17BrFNO
SMILES:   Brc1cc(ccc1OC)CNCCc1ccc(F)cc1
InChI:   InChI=1/C16H17BrFNO/c1-20-16-7-4-13(10-15(16)17)11-19-9-8-12-2-5-14(18)6-3-12/h2-7,10,19H,8-9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.22 g/mol  logS: -4.3905  SlogP: 4.19547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294448  Sterimol/B1: 2.56424  Sterimol/B2: 2.99482  Sterimol/B3: 3.81707
  Sterimol/B4: 6.20756  Sterimol/L: 18.6662 
 
 Surface and Volume Properties
  Accessible surface: 572.159  Positive charged surface: 325.524  Negative charged surface: 246.634  Volume: 290.25
  Hydrophobic surface: 547.887  Hydrophilic surface: 24.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00714425
CHEMBRIDGE-ZINC02737386