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CHEMBRIDGE-ZINC04670829

 MMsINC code: MMs00775611
Type: Neutral
Formula: C19H21BrFNO2
SMILES:   Brc1cc(CNCC2OCCC2)c(OCc2ccc(F)cc2)cc1
InChI:   InChI=1/C19H21BrFNO2/c20-16-5-8-19(24-13-14-3-6-17(21)7-4-14)15(10-16)11-22-12-18-2-1-9-23-18/h3-8,10,18,22H,1-2,9,11-13H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.284 g/mol  logS: -5.02405  SlogP: 4.9686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130245  Sterimol/B1: 2.64996  Sterimol/B2: 4.36467  Sterimol/B3: 4.73798
  Sterimol/B4: 10.7864  Sterimol/L: 13.9953 
 
 Surface and Volume Properties
  Accessible surface: 627.301  Positive charged surface: 369.003  Negative charged surface: 258.297  Volume: 342.5
  Hydrophobic surface: 603.625  Hydrophilic surface: 23.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00775612
CHEMBRIDGE-ZINC04670829