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CHEMBRIDGE-ZINC02845891

 MMsINC code: MMs00725823
Type: Neutral
Formula: C16H18FNO2
SMILES:   Fc1ccc(cc1)COc1ccccc1CNCCO
InChI:   InChI=1/C16H18FNO2/c17-15-7-5-13(6-8-15)12-20-16-4-2-1-3-14(16)11-18-9-10-19/h1-8,18-19H,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.323 g/mol  logS: -3.0361  SlogP: 3.0194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135489  Sterimol/B1: 3.03105  Sterimol/B2: 3.39055  Sterimol/B3: 3.7061
  Sterimol/B4: 9.19652  Sterimol/L: 13.1477 
 
 Surface and Volume Properties
  Accessible surface: 544.983  Positive charged surface: 347.115  Negative charged surface: 197.868  Volume: 272
  Hydrophobic surface: 472.309  Hydrophilic surface: 72.674
 
 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


MMs00725824
CHEMBRIDGE-ZINC02845891