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PUBCHEM-ZINC00182701

 MMsINC code: MMs02637225
Type: Ionized
Formula: C18H21F3NO+
SMILES:   FC(F)(F)c1ccc(cc1)C[NH2+]C(Cc1ccc(OC)cc1)C
InChI:   InChI=1/C18H20F3NO/c1-13(11-14-5-9-17(23-2)10-6-14)22-12-15-3-7-16(8-4-15)18(19,20)21/h3-10,13,22H,11-12H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.366 g/mol  logS: -4.3645  SlogP: 3.98647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122535  Sterimol/B1: 2.14612  Sterimol/B2: 3.2775  Sterimol/B3: 4.26816
  Sterimol/B4: 10.3572  Sterimol/L: 14.0755 
 
 Surface and Volume Properties
  Accessible surface: 578.214  Positive charged surface: 342.029  Negative charged surface: 236.185  Volume: 312.5
  Hydrophobic surface: 439.244  Hydrophilic surface: 138.97
 
 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:


MMs02637224
PUBCHEM-ZINC00182701