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PUBCHEM-ZINC03733580

 MMsINC code: MMs03062389
Type: Neutral
Formula: C11H14FN
SMILES:   Fc1ccc(cc1)C1NCCC1C
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/t8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8844 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: 0.123822  Sterimol/B1: 2.29877  Sterimol/B2: 2.45549  Sterimol/B3: 3.76625
  Sterimol/B4: 5.53882  Sterimol/L: 11.2256 
 
 Surface and Volume Properties
  Accessible surface: 374.68  Positive charged surface: 237.132  Negative charged surface: 137.548  Volume: 184.625
  Hydrophobic surface: 333.783  Hydrophilic surface: 40.897
 
 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


MMs03062390
PUBCHEM-ZINC03733580