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PUBCHEM-ZINC05922212

 MMsINC code: MMs03444446
Type: Neutral
Formula: C8H19N
SMILES:   N(C(CC(CC)C)C)C
InChI:   InChI=1/C8H19N/c1-5-7(2)6-8(3)9-4/h7-9H,5-6H2,1-4H3/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=12.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -1.75933  SlogP: 2.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173036  Sterimol/B1: 2.49691  Sterimol/B2: 3.44756  Sterimol/B3: 4.01864
  Sterimol/B4: 4.14002  Sterimol/L: 10.9281 
 
 Surface and Volume Properties
  Accessible surface: 358.482  Positive charged surface: 286.565  Negative charged surface: 71.9169  Volume: 165.375
  Hydrophobic surface: 279.716  Hydrophilic surface: 78.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03444447
PUBCHEM-ZINC05922212