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PUBCHEM-ZINC06021069

 MMsINC code: MMs03496294
Type: Ionized
Formula: C9H13FN+
SMILES:   Fc1ccccc1CC([NH3+])C
InChI:   InChI=1/C9H12FN/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5,7H,6,11H2,1H3/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1244 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: 0.0713022  Sterimol/B1: 2.57425  Sterimol/B2: 3.05199  Sterimol/B3: 3.45147
  Sterimol/B4: 4.60278  Sterimol/L: 11.2002 
 
 Surface and Volume Properties
  Accessible surface: 354.673  Positive charged surface: 238.01  Negative charged surface: 116.662  Volume: 161.25
  Hydrophobic surface: 284.205  Hydrophilic surface: 70.468
 
 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:


MMs03496293
PUBCHEM-ZINC06021069