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PUBCHEM-ZINC05817167

 MMsINC code: MMs03396313
Type: Ionized
Formula: C11H16ClFN+
SMILES:   Clc1cccc(F)c1C[NH2+]C(C)(C)C
InChI:   InChI=1/C11H15ClFN/c1-11(2,3)14-7-8-9(12)5-4-6-10(8)13/h4-6,14H,7H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.707 g/mol  logS: -3.11189  SlogP: 2.6074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118651  Sterimol/B1: 2.49818  Sterimol/B2: 3.37419  Sterimol/B3: 3.87922
  Sterimol/B4: 6.10054  Sterimol/L: 12.3598 
 
 Surface and Volume Properties
  Accessible surface: 420.434  Positive charged surface: 239.472  Negative charged surface: 180.962  Volume: 215.375
  Hydrophobic surface: 358.62  Hydrophilic surface: 61.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03396312
PUBCHEM-ZINC05817167