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PUBCHEM-ZINC02032567

 MMsINC code: MMs02859486
Type: Ionized
Formula: C11H15F3NO+
SMILES:   FC(F)(F)c1cc(ccc1)C(O)C[NH2+]CC
InChI:   InChI=1/C11H14F3NO/c1-2-15-7-10(16)8-4-3-5-9(6-8)11(12,13)14/h3-6,10,15-16H,2,7H2,1H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.241 g/mol  logS: -2.28221  SlogP: 1.7291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696294  Sterimol/B1: 3.02139  Sterimol/B2: 3.71465  Sterimol/B3: 3.75488
  Sterimol/B4: 4.69443  Sterimol/L: 14.6406 
 
 Surface and Volume Properties
  Accessible surface: 449.029  Positive charged surface: 256.953  Negative charged surface: 192.076  Volume: 212.75
  Hydrophobic surface: 259.252  Hydrophilic surface: 189.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs02859485
PUBCHEM-ZINC02032567