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PUBCHEM-ZINC05841246

 MMsINC code: MMs03410871
Type: Neutral
Formula: C6H15N
SMILES:   NCC(CCC)C
InChI:   InChI=1/C6H15N/c1-3-4-6(2)5-7/h6H,3-5,7H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.85486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.193 g/mol  logS: -1.04309  SlogP: 1.3813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105936  Sterimol/B1: 2.71516  Sterimol/B2: 3.07017  Sterimol/B3: 3.09424
  Sterimol/B4: 3.84721  Sterimol/L: 10.6107 
 
 Surface and Volume Properties
  Accessible surface: 310.396  Positive charged surface: 245.35  Negative charged surface: 65.0461  Volume: 130
  Hydrophobic surface: 209.06  Hydrophilic surface: 101.336
 
 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


MMs03410872
PUBCHEM-ZINC05841246