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ACROSORGANICS-ZINC01757024

 MMsINC code: MMs00011850
Type: Neutral
Formula: C5H13N
SMILES:   N(C(C)(C)C)C
InChI:   InChI=1/C5H13N/c1-5(2,3)6-4/h6H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.166 g/mol  logS: -0.33911  SlogP: 1.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.463962  Sterimol/B1: 2.04609  Sterimol/B2: 3.15909  Sterimol/B3: 3.38187
  Sterimol/B4: 4.84007  Sterimol/L: 8.32437 
 
 Surface and Volume Properties
  Accessible surface: 276.548  Positive charged surface: 215.482  Negative charged surface: 61.0665  Volume: 112
  Hydrophobic surface: 198.961  Hydrophilic surface: 77.587
 
 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


MMs00011851
ACROSORGANICS-ZINC01757024