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PUBCHEM-ZINC02041846

 MMsINC code: MMs02863291
Type: Neutral
Formula: C8H19N
SMILES:   N(C(CCCCC)C)C
InChI:   InChI=1/C8H19N/c1-4-5-6-7-8(2)9-3/h8-9H,4-7H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.72656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -1.75933  SlogP: 2.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634791  Sterimol/B1: 2.57608  Sterimol/B2: 2.8746  Sterimol/B3: 3.8906
  Sterimol/B4: 3.89689  Sterimol/L: 12.2084 
 
 Surface and Volume Properties
  Accessible surface: 373.891  Positive charged surface: 307.693  Negative charged surface: 66.1974  Volume: 168.25
  Hydrophobic surface: 314.074  Hydrophilic surface: 59.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs02863292
PUBCHEM-ZINC02041846