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PUBCHEM-ZINC02038047

 MMsINC code: MMs02862387
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(N)C(CCCCC)CC
InChI:   InChI=1/C9H19NO/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H2,10,11)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.38525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -2.8561  SlogP: 2.0782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691799  Sterimol/B1: 2.87402  Sterimol/B2: 3.052  Sterimol/B3: 3.86439
  Sterimol/B4: 4.79455  Sterimol/L: 12.2211 
 
 Surface and Volume Properties
  Accessible surface: 400.438  Positive charged surface: 302.715  Negative charged surface: 97.7233  Volume: 184.25
  Hydrophobic surface: 263.642  Hydrophilic surface: 136.796
 
 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.