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PUBCHEM-ZINC00389642

 MMsINC code: MMs02671430
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(N1CC(CCC1)C)C
InChI:   InChI=1/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.6204  SlogP: 1.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128124  Sterimol/B1: 2.77938  Sterimol/B2: 3.19594  Sterimol/B3: 3.25911
  Sterimol/B4: 5.19047  Sterimol/L: 10.5917 
 
 Surface and Volume Properties
  Accessible surface: 340.617  Positive charged surface: 252.798  Negative charged surface: 87.819  Volume: 154.625
  Hydrophobic surface: 280.056  Hydrophilic surface: 60.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.