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CHEMBRIDGE-ZINC04657567

 MMsINC code: MMs00774891
Type: Neutral
Formula: C16H17BrFNO
SMILES:   Brc1cc(CNCc2ccc(F)cc2)c(OCC)cc1
InChI:   InChI=1/C16H17BrFNO/c1-2-20-16-8-5-14(17)9-13(16)11-19-10-12-3-6-15(18)7-4-12/h3-9,19H,2,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.22 g/mol  logS: -4.65624  SlogP: 4.8095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106586  Sterimol/B1: 2.31704  Sterimol/B2: 3.29208  Sterimol/B3: 3.70822
  Sterimol/B4: 10.1244  Sterimol/L: 14.0409 
 
 Surface and Volume Properties
  Accessible surface: 562.428  Positive charged surface: 294.444  Negative charged surface: 267.984  Volume: 291.625
  Hydrophobic surface: 516.426  Hydrophilic surface: 46.002
 
 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


MMs00774892
CHEMBRIDGE-ZINC04657567