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PUBCHEM-ZINC06437435

 MMsINC code: MMs03727925
Type: Neutral
Formula: C10H18FN
SMILES:   FCCCCCCN(CC#C)C
InChI:   InChI=1/C10H18FN/c1-3-9-12(2)10-7-5-4-6-8-11/h1H,4-10H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.259 g/mol  logS: -1.53785  SlogP: 2.08131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0542289  Sterimol/B1: 2.15455  Sterimol/B2: 2.54536  Sterimol/B3: 3.74582
  Sterimol/B4: 4.54362  Sterimol/L: 15.754 
 
 Surface and Volume Properties
  Accessible surface: 429.081  Positive charged surface: 306.042  Negative charged surface: 123.039  Volume: 197.125
  Hydrophobic surface: 365.59  Hydrophilic surface: 63.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03727926
PUBCHEM-ZINC06437435