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ENAMINE-ZINC03324088

 MMsINC code: MMs01371984
Type: Neutral
Formula: C17H17BrF3NO2
SMILES:   Brc1ccc(OCC(O)CNCc2cc(ccc2)C(F)(F)F)cc1
InChI:   InChI=1/C17H17BrF3NO2/c18-14-4-6-16(7-5-14)24-11-15(23)10-22-9-12-2-1-3-13(8-12)17(19,20)21/h1-8,15,22-23H,9-11H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.226 g/mol  logS: -4.9145  SlogP: 4.5753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047799  Sterimol/B1: 2.55533  Sterimol/B2: 2.88071  Sterimol/B3: 4.38663
  Sterimol/B4: 5.87999  Sterimol/L: 20.6695 
 
 Surface and Volume Properties
  Accessible surface: 628.812  Positive charged surface: 281.538  Negative charged surface: 347.274  Volume: 322.25
  Hydrophobic surface: 462.141  Hydrophilic surface: 166.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01371985
ENAMINE-ZINC03324088