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ASINEX-ZINC04503374

 MMsINC code: MMs00344819
Type: Neutral
Formula: C9H13FN+
SMILES:   Fc1ccc(cc1)C([NH3+])CC
InChI:   InChI=1/C9H12FN/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9H,2,11H2,1H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.208 g/mol  logS: -1.84937  SlogP: 1.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158212  Sterimol/B1: 2.47131  Sterimol/B2: 3.65662  Sterimol/B3: 3.86365
  Sterimol/B4: 4.25394  Sterimol/L: 11.4324 
 
 Surface and Volume Properties
  Accessible surface: 357.002  Positive charged surface: 233.736  Negative charged surface: 123.265  Volume: 162.625
  Hydrophobic surface: 278.817  Hydrophilic surface: 78.185
 
 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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Ions/Tautomers related molecules


MMs00344820
ASINEX-ZINC04503374