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AURORAFEINCHEMIE-ZINC01530638

 MMsINC code: MMs00448524
Type: Neutral
Formula: C17H18F3NO
SMILES:   FC(F)(F)c1ccc(OC(CCNC)c2ccccc2)cc1
InChI:   InChI=1/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.331 g/mol  logS: -4.22842  SlogP: 4.842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14119  Sterimol/B1: 2.55507  Sterimol/B2: 3.70605  Sterimol/B3: 3.89537
  Sterimol/B4: 8.8728  Sterimol/L: 14.8181 
 
 Surface and Volume Properties
  Accessible surface: 550.823  Positive charged surface: 302.491  Negative charged surface: 248.332  Volume: 287.125
  Hydrophobic surface: 420.19  Hydrophilic surface: 130.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00448525
AURORAFEINCHEMIE-ZINC01530638