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CHEMBRIDGE-ZINC02738473

 MMsINC code: MMs00714477
Type: Neutral
Formula: C16H17BrFNO
SMILES:   Brc1cc(ccc1OC)CNCCc1cc(F)ccc1
InChI:   InChI=1/C16H17BrFNO/c1-20-16-6-5-13(10-15(16)17)11-19-8-7-12-3-2-4-14(18)9-12/h2-6,9-10,19H,7-8,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7438 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: 0.0294409  Sterimol/B1: 2.55906  Sterimol/B2: 3.03112  Sterimol/B3: 3.82118
  Sterimol/B4: 6.20234  Sterimol/L: 18.3945 
 
 Surface and Volume Properties
  Accessible surface: 571.525  Positive charged surface: 324.462  Negative charged surface: 247.063  Volume: 290.25
  Hydrophobic surface: 547.254  Hydrophilic surface: 24.271
 
 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


MMs00714478
CHEMBRIDGE-ZINC02738473