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PUBCHEM-ZINC05841115

 MMsINC code: MMs03410823
Type: Neutral
Formula: C7H17N
SMILES:   NCCC(CCC)C
InChI:   InChI=1/C7H17N/c1-3-4-7(2)5-6-8/h7H,3-6,8H2,1-2H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=5.71972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -1.87176  SlogP: 1.7714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851508  Sterimol/B1: 2.55415  Sterimol/B2: 2.82316  Sterimol/B3: 3.03262
  Sterimol/B4: 4.18488  Sterimol/L: 11.9488 
 
 Surface and Volume Properties
  Accessible surface: 340.343  Positive charged surface: 271.913  Negative charged surface: 68.4293  Volume: 148.125
  Hydrophobic surface: 231.506  Hydrophilic surface: 108.837
 
 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


MMs03410824
PUBCHEM-ZINC05841115