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PUBCHEM-ZINC02015780

 MMsINC code: MMs02852067
Type: Neutral
Formula: C8H19N
SMILES:   N(C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C8H19N/c1-7(2,3)9-8(4,5)6/h9H,1-6H3

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Potential Energy
Epot(MMFF94)=109.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -1.32074  SlogP: 2.173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373799  Sterimol/B1: 2.12316  Sterimol/B2: 3.0073  Sterimol/B3: 3.62288
  Sterimol/B4: 4.97724  Sterimol/L: 9.64162 
 
 Surface and Volume Properties
  Accessible surface: 327.039  Positive charged surface: 230.749  Negative charged surface: 96.2894  Volume: 158.875
  Hydrophobic surface: 219.87  Hydrophilic surface: 107.169
 
 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


MMs02852068
PUBCHEM-ZINC02015780