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PUBCHEM-ZINC05716685

 MMsINC code: MMs03357022
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NC(CC(C)C)C)C
InChI:   InChI=1/C8H17NO/c1-6(2)5-7(3)9-8(4)10/h6-7H,5H2,1-4H3,(H,9,10)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.01087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.6571  SlogP: 1.5571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210997  Sterimol/B1: 2.0219  Sterimol/B2: 3.16855  Sterimol/B3: 4.81876
  Sterimol/B4: 5.21615  Sterimol/L: 10.8998 
 
 Surface and Volume Properties
  Accessible surface: 370.219  Positive charged surface: 254.671  Negative charged surface: 115.548  Volume: 167
  Hydrophobic surface: 267.981  Hydrophilic surface: 102.238
 
 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.