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SYNCHEM-ZINC02579331

 MMsINC code: MMs03944322
Type: Ionized
Formula: C12H15F3NO+
SMILES:   FC(F)(F)c1ccc(OC2CC[NH2+]CC2)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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.252 g/mol  logS: -2.78674  SlogP: 2.1215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748574  Sterimol/B1: 2.4161  Sterimol/B2: 2.66991  Sterimol/B3: 3.94327
  Sterimol/B4: 4.86065  Sterimol/L: 13.758 
 
 Surface and Volume Properties
  Accessible surface: 448.313  Positive charged surface: 275.073  Negative charged surface: 173.241  Volume: 219.25
  Hydrophobic surface: 285.142  Hydrophilic surface: 163.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03944321
SYNCHEM-ZINC02579331