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PUBCHEM-ZINC04670881

 MMsINC code: MMs03151119
Type: Neutral
Formula: C18H21BrFNO2
SMILES:   Brc1cc(cc(OCC)c1OC)CNCCc1ccc(F)cc1
InChI:   InChI=1/C18H21BrFNO2/c1-3-23-17-11-14(10-16(19)18(17)22-2)12-21-9-8-13-4-6-15(20)7-5-13/h4-7,10-11,21H,3,8-9,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.273 g/mol  logS: -4.76809  SlogP: 4.59417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248261  Sterimol/B1: 2.4608  Sterimol/B2: 2.93742  Sterimol/B3: 3.27333
  Sterimol/B4: 9.70321  Sterimol/L: 18.7213 
 
 Surface and Volume Properties
  Accessible surface: 637.365  Positive charged surface: 387.909  Negative charged surface: 249.456  Volume: 336
  Hydrophobic surface: 581.638  Hydrophilic surface: 55.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03151120
PUBCHEM-ZINC04670881