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PUBCHEM-ZINC05925553

 MMsINC code: MMs03446266
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N)C(CC(C)C)CC
InChI:   InChI=1/C8H17NO/c1-4-7(8(9)10)5-6(2)3/h6-7H,4-5H2,1-3H3,(H2,9,10)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -2.34088  SlogP: 1.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236935  Sterimol/B1: 2.29111  Sterimol/B2: 2.99951  Sterimol/B3: 3.88972
  Sterimol/B4: 5.58022  Sterimol/L: 10.3341 
 
 Surface and Volume Properties
  Accessible surface: 350.124  Positive charged surface: 244.435  Negative charged surface: 105.689  Volume: 162
  Hydrophobic surface: 195.555  Hydrophilic surface: 154.569
 
 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: no related molecules available.