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PUBCHEM-ZINC03599189

 MMsINC code: MMs03018603
Type: Neutral
Formula: C8H19N
SMILES:   NCC(CCC)CCC
InChI:   InChI=1/C8H19N/c1-3-5-8(7-9)6-4-2/h8H,3-7,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.36252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -2.07353  SlogP: 2.1615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1052  Sterimol/B1: 2.48974  Sterimol/B2: 2.74494  Sterimol/B3: 3.03147
  Sterimol/B4: 6.50963  Sterimol/L: 11.2567 
 
 Surface and Volume Properties
  Accessible surface: 368.212  Positive charged surface: 294.575  Negative charged surface: 73.6379  Volume: 164.875
  Hydrophobic surface: 263.949  Hydrophilic surface: 104.263
 
 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


MMs03018604
PUBCHEM-ZINC03599189