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CHEMBRIDGE-ZINC02877378

 MMsINC code: MMs00732360
Type: Neutral
Formula: C18H21BrFNO2
SMILES:   Brc1cc(CNCCCCO)c(OCc2ccccc2F)cc1
InChI:   InChI=1/C18H21BrFNO2/c19-16-7-8-18(15(11-16)12-21-9-3-4-10-22)23-13-14-5-1-2-6-17(14)20/h1-2,5-8,11,21-22H,3-4,9-10,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.273 g/mol  logS: -4.53003  SlogP: 4.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675469  Sterimol/B1: 2.50728  Sterimol/B2: 3.50694  Sterimol/B3: 3.81038
  Sterimol/B4: 12.0693  Sterimol/L: 14.8206 
 
 Surface and Volume Properties
  Accessible surface: 628.313  Positive charged surface: 350.22  Negative charged surface: 278.093  Volume: 331.875
  Hydrophobic surface: 554.664  Hydrophilic surface: 73.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00732361
CHEMBRIDGE-ZINC02877378