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PUBCHEM-ZINC03733579

 MMsINC code: MMs03062388
Type: Ionized
Formula: C11H15FN+
SMILES:   Fc1ccc(cc1)C1[NH2+]CCC1C
InChI:   InChI=1/C11H14FN/c1-8-6-7-13-11(8)9-2-4-10(12)5-3-9/h2-5,8,11,13H,6-7H2,1H3/p+1/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.246 g/mol  logS: -2.15012  SlogP: 1.5655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204997  Sterimol/B1: 2.31124  Sterimol/B2: 2.36637  Sterimol/B3: 4.76107
  Sterimol/B4: 4.96748  Sterimol/L: 11.2249 
 
 Surface and Volume Properties
  Accessible surface: 388.482  Positive charged surface: 261.173  Negative charged surface: 127.309  Volume: 188.875
  Hydrophobic surface: 324.095  Hydrophilic surface: 64.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03062387
PUBCHEM-ZINC03733579