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ENAMINE-ZINC06509847

 MMsINC code: MMs01666271
Type: Ionized
Formula: C14H17F6N2O+
SMILES:   FC(F)(F)c1cc(cc(NC(=O)C[NH2+]CC(C)C)c1)C(F)(F)F
InChI:   InChI=1/C14H16F6N2O/c1-8(2)6-21-7-12(23)22-11-4-9(13(15,16)17)3-10(5-11)14(18,19)20/h3-5,8,21H,6-7H2,1-2H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.291 g/mol  logS: -4.17337  SlogP: 3.5051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232287  Sterimol/B1: 2.47981  Sterimol/B2: 3.578  Sterimol/B3: 3.89164
  Sterimol/B4: 6.09045  Sterimol/L: 16.9046 
 
 Surface and Volume Properties
  Accessible surface: 562.811  Positive charged surface: 264.021  Negative charged surface: 298.789  Volume: 278.75
  Hydrophobic surface: 253.348  Hydrophilic surface: 309.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01666270
ENAMINE-ZINC06509847