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PUBCHEM-ZINC06883555

 MMsINC code: MMs03887684
Type: Neutral
Formula: C18H21BrFNO
SMILES:   Brc1cc(CNCC(C)C)c(OCc2ccc(F)cc2)cc1
InChI:   InChI=1/C18H21BrFNO/c1-13(2)10-21-11-15-9-16(19)5-8-18(15)22-12-14-3-6-17(20)7-4-14/h3-9,13,21H,10-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.274 g/mol  logS: -5.05978  SlogP: 5.4456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141814  Sterimol/B1: 2.35215  Sterimol/B2: 3.47698  Sterimol/B3: 3.67756
  Sterimol/B4: 11.4878  Sterimol/L: 12.6187 
 
 Surface and Volume Properties
  Accessible surface: 598.171  Positive charged surface: 336.159  Negative charged surface: 262.012  Volume: 325.125
  Hydrophobic surface: 542.202  Hydrophilic surface: 55.969
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03887685
PUBCHEM-ZINC06883555