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CHEMBRIDGE-ZINC02884126

 MMsINC code: MMs00735021
Type: Neutral
Formula: C17H18F3NO
SMILES:   FC(F)(F)c1ccccc1CNC(C(O)c1ccccc1)C
InChI:   InChI=1/C17H18F3NO/c1-12(16(22)13-7-3-2-4-8-13)21-11-14-9-5-6-10-15(14)17(18,19)20/h2-10,12,16,21-22H,11H2,1H3/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.331 g/mol  logS: -4.0745  SlogP: 4.5905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150435  Sterimol/B1: 2.02643  Sterimol/B2: 3.58198  Sterimol/B3: 3.77111
  Sterimol/B4: 8.75634  Sterimol/L: 12.4705 
 
 Surface and Volume Properties
  Accessible surface: 488.939  Positive charged surface: 268.558  Negative charged surface: 220.381  Volume: 283.25
  Hydrophobic surface: 375.753  Hydrophilic surface: 113.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00735022
CHEMBRIDGE-ZINC02884126