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PUBCHEM-ZINC03723058

 MMsINC code: MMs03057108
Type: Ionized
Formula: C16H15F3NO+
SMILES:   FC(F)(F)c1ccc(cc1)C1[NH2+]CCc2c1ccc(O)c2
InChI:   InChI=1/C16H14F3NO/c17-16(18,19)12-3-1-10(2-4-12)15-14-6-5-13(21)9-11(14)7-8-20-15/h1-6,9,15,20-21H,7-8H2/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.296 g/mol  logS: -3.74736  SlogP: 3.02687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119765  Sterimol/B1: 2.47062  Sterimol/B2: 4.5147  Sterimol/B3: 4.97077
  Sterimol/B4: 5.74802  Sterimol/L: 13.7474 
 
 Surface and Volume Properties
  Accessible surface: 486.854  Positive charged surface: 265.447  Negative charged surface: 221.407  Volume: 262.125
  Hydrophobic surface: 302.627  Hydrophilic surface: 184.227
 
 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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Parent related molecule:


MMs03057107
PUBCHEM-ZINC03723058