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CHEMBRIDGE-ZINC05013508

 MMsINC code: MMs00826386
Type: Neutral
Formula: C11H14F3NO
SMILES:   FC(F)(F)c1cc(OCCCNC)ccc1
InChI:   InChI=1/C11H14F3NO/c1-15-6-3-7-16-10-5-2-4-9(8-10)11(12,13)14/h2,4-5,8,15H,3,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.233 g/mol  logS: -2.46052  SlogP: 3.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212127  Sterimol/B1: 2.61169  Sterimol/B2: 2.66376  Sterimol/B3: 3.53838
  Sterimol/B4: 4.35194  Sterimol/L: 15.9144 
 
 Surface and Volume Properties
  Accessible surface: 456.759  Positive charged surface: 273.572  Negative charged surface: 183.187  Volume: 210
  Hydrophobic surface: 320.077  Hydrophilic surface: 136.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00826387
CHEMBRIDGE-ZINC05013508