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PUBCHEM-ZINC05352247

 MMsINC code: MMs03245809
Type: Neutral
Formula: C12H27N
SMILES:   NCCCCCCCCC(C)(C)C
InChI:   InChI=1/C12H27N/c1-12(2,3)10-8-6-4-5-7-9-11-13/h4-11,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.355 g/mol  logS: -4.44786  SlogP: 3.7219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477349  Sterimol/B1: 2.15708  Sterimol/B2: 2.43431  Sterimol/B3: 4.14761
  Sterimol/B4: 4.79268  Sterimol/L: 16.9463 
 
 Surface and Volume Properties
  Accessible surface: 488.162  Positive charged surface: 392.992  Negative charged surface: 95.1694  Volume: 235.625
  Hydrophobic surface: 365.638  Hydrophilic surface: 122.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03245810
PUBCHEM-ZINC05352247