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NCID-ZINC01566602

 MMsINC code: MMs02227871
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NC(C)(C)C)CCC
InChI:   InChI=1/C8H17NO/c1-5-6-7(10)9-8(2,3)4/h5-6H2,1-4H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.46909  SlogP: 1.7012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12107  Sterimol/B1: 3.09572  Sterimol/B2: 3.2197  Sterimol/B3: 3.62377
  Sterimol/B4: 3.62449  Sterimol/L: 12.0606 
 
 Surface and Volume Properties
  Accessible surface: 367.099  Positive charged surface: 270.48  Negative charged surface: 96.6195  Volume: 167.375
  Hydrophobic surface: 262.09  Hydrophilic surface: 105.009
 
 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: no related molecules available.