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ALFAAESAR-ZINC04521147

 MMsINC code: MMs00024837
Type: Neutral
Formula: C7H17N
SMILES:   NC(CCC(C)C)C
InChI:   InChI=1/C7H17N/c1-6(2)4-5-7(3)8/h6-7H,4-5,8H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.13289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -1.68375  SlogP: 1.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105449  Sterimol/B1: 2.71152  Sterimol/B2: 2.95797  Sterimol/B3: 2.98453
  Sterimol/B4: 4.44776  Sterimol/L: 10.9057 
 
 Surface and Volume Properties
  Accessible surface: 335.059  Positive charged surface: 255.056  Negative charged surface: 80.0033  Volume: 147
  Hydrophobic surface: 222.269  Hydrophilic surface: 112.79
 
 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


MMs00024838
ALFAAESAR-ZINC04521147