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PUBCHEM-ZINC02018873

 MMsINC code: MMs02854501
Type: Ionized
Formula: C11H15F3NO+
SMILES:   FC(F)(F)c1cc(ccc1)C(OC)C[NH2+]C
InChI:   InChI=1/C11H14F3NO/c1-15-7-10(16-2)8-4-3-5-9(6-8)11(12,13)14/h3-6,10,15H,7H2,1-2H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.241 g/mol  logS: -2.30018  SlogP: 1.9931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181775  Sterimol/B1: 2.5447  Sterimol/B2: 3.84229  Sterimol/B3: 4.23858
  Sterimol/B4: 6.43934  Sterimol/L: 13.2896 
 
 Surface and Volume Properties
  Accessible surface: 445.785  Positive charged surface: 289.883  Negative charged surface: 155.902  Volume: 213.5
  Hydrophobic surface: 284.909  Hydrophilic surface: 160.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02854500
PUBCHEM-ZINC02018873