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CHEMBRIDGE-ZINC02845460

 MMsINC code: MMs00725627
Type: Neutral
Formula: C16H17BrFNO2
SMILES:   Brc1cc(CNCCO)c(OCc2ccc(F)cc2)cc1
InChI:   InChI=1/C16H17BrFNO2/c17-14-3-6-16(13(9-14)10-19-7-8-20)21-11-12-1-4-15(18)5-2-12/h1-6,9,19-20H,7-8,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.219 g/mol  logS: -4.12649  SlogP: 3.7819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132842  Sterimol/B1: 2.56817  Sterimol/B2: 4.526  Sterimol/B3: 4.98478
  Sterimol/B4: 7.22915  Sterimol/L: 14.7458 
 
 Surface and Volume Properties
  Accessible surface: 575.189  Positive charged surface: 316.973  Negative charged surface: 258.216  Volume: 298.125
  Hydrophobic surface: 504.949  Hydrophilic surface: 70.24
 
 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


MMs00725628
CHEMBRIDGE-ZINC02845460