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PUBCHEM-ZINC03652882

 MMsINC code: MMs03034641
Type: Neutral
Formula: C10H14FN
SMILES:   FC(C(NC)C)c1ccccc1
InChI:   InChI=1/C10H14FN/c1-8(12-2)10(11)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3/t8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.227 g/mol  logS: -1.77628  SlogP: 2.4006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219244  Sterimol/B1: 2.92977  Sterimol/B2: 3.52355  Sterimol/B3: 3.66473
  Sterimol/B4: 5.18374  Sterimol/L: 11.047 
 
 Surface and Volume Properties
  Accessible surface: 376.855  Positive charged surface: 245.334  Negative charged surface: 131.521  Volume: 177.5
  Hydrophobic surface: 314.684  Hydrophilic surface: 62.171
 
 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


MMs03034642
PUBCHEM-ZINC03652882