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PUBCHEM-ZINC05712063

 MMsINC code: MMs03355586
Type: Neutral
Formula: C16H33N
SMILES:   N1(CC(CC1)CCCCCC)CCCCCC
InChI:   InChI=1/C16H33N/c1-3-5-7-9-11-16-12-14-17(15-16)13-10-8-6-4-2/h16H,3-15H2,1-2H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.447 g/mol  logS: -4.89332  SlogP: 4.859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234428  Sterimol/B1: 2.61524  Sterimol/B2: 2.91723  Sterimol/B3: 3.62805
  Sterimol/B4: 4.26974  Sterimol/L: 21.7888 
 
 Surface and Volume Properties
  Accessible surface: 594.291  Positive charged surface: 502.43  Negative charged surface: 91.8612  Volume: 297.375
  Hydrophobic surface: 543.681  Hydrophilic surface: 50.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules


MMs03355587
PUBCHEM-ZINC05712063