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SYNCHEM-ZINC02579331

 MMsINC code: MMs03944321
Type: Neutral
Formula: C12H14F3NO
SMILES:   FC(F)(F)c1ccc(OC2CCNCC2)cc1
InChI:   InChI=1/C12H14F3NO/c13-12(14,15)9-1-3-10(4-2-9)17-11-5-7-16-8-6-11/h1-4,11,16H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.244 g/mol  logS: -2.81113  SlogP: 3.1477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687144  Sterimol/B1: 2.58642  Sterimol/B2: 2.78862  Sterimol/B3: 3.82154
  Sterimol/B4: 5.0851  Sterimol/L: 13.4881 
 
 Surface and Volume Properties
  Accessible surface: 439.169  Positive charged surface: 250.663  Negative charged surface: 188.506  Volume: 215.5
  Hydrophobic surface: 297.822  Hydrophilic surface: 141.347
 
 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


MMs03944322
SYNCHEM-ZINC02579331