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PUBCHEM-ZINC05714686

 MMsINC code: MMs03356364
Type: Neutral
Formula: C7H17NO
SMILES:   OC(C(C)(C)C)(CN)C
InChI:   InChI=1/C7H17NO/c1-6(2,3)7(4,9)5-8/h9H,5,8H2,1-4H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.33909  SlogP: 0.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.411687  Sterimol/B1: 1.99205  Sterimol/B2: 3.63072  Sterimol/B3: 3.85299
  Sterimol/B4: 5.20468  Sterimol/L: 9.26602 
 
 Surface and Volume Properties
  Accessible surface: 317.956  Positive charged surface: 222.384  Negative charged surface: 95.5716  Volume: 149.875
  Hydrophobic surface: 162.51  Hydrophilic surface: 155.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03356365
PUBCHEM-ZINC05714686