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ACROSORGANICS-ZINC01713176

 MMsINC code: MMs00011561
Type: Tautomer
Formula: C8H19N
SMILES:   N(C(C)C)(C(C)C)CC
InChI:   InChI=1/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -1.12448  SlogP: 2.1251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.535618  Sterimol/B1: 2.44461  Sterimol/B2: 3.29101  Sterimol/B3: 3.77468
  Sterimol/B4: 6.31668  Sterimol/L: 8.45595 
 
 Surface and Volume Properties
  Accessible surface: 344.801  Positive charged surface: 249.522  Negative charged surface: 95.279  Volume: 162.25
  Hydrophobic surface: 249.522  Hydrophilic surface: 95.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00011560
ACROSORGANICS-ZINC01713176