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PUBCHEM-ZINC03733785

 MMsINC code: MMs03062559
Type: Neutral
Formula: C11H14FN
SMILES:   Fc1ccccc1C1NCCC1C
InChI:   InChI=1/C11H14FN/c1-8-6-7-13-11(8)9-4-2-3-5-10(9)12/h2-5,8,11,13H,6-7H2,1H3/t8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.238 g/mol  logS: -2.17451  SlogP: 2.5917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21472  Sterimol/B1: 2.15331  Sterimol/B2: 2.17492  Sterimol/B3: 4.52455
  Sterimol/B4: 5.11896  Sterimol/L: 10.8509 
 
 Surface and Volume Properties
  Accessible surface: 368.313  Positive charged surface: 252.741  Negative charged surface: 115.572  Volume: 181.75
  Hydrophobic surface: 327.892  Hydrophilic surface: 40.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03062560
PUBCHEM-ZINC03733785