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PUBCHEM-ZINC06036836

 MMsINC code: MMs03506780
Type: Ionized
Formula: C9H13FN+
SMILES:   Fc1cc(ccc1)CC([NH3+])C
InChI:   InChI=1/C9H12FN/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6-7H,5,11H2,1H3/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.208 g/mol  logS: -1.70907  SlogP: 0.99857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140904  Sterimol/B1: 2.95385  Sterimol/B2: 3.49758  Sterimol/B3: 3.56232
  Sterimol/B4: 3.89571  Sterimol/L: 11.2478 
 
 Surface and Volume Properties
  Accessible surface: 354.964  Positive charged surface: 232.747  Negative charged surface: 122.217  Volume: 163.25
  Hydrophobic surface: 280.494  Hydrophilic surface: 74.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03506779
PUBCHEM-ZINC06036836