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PUBCHEM-ZINC05838469

 MMsINC code: MMs03409380
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(N)C(CCC)CC=C
InChI:   InChI=1/C8H15NO/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H2,9,10)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.79444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -1.98828  SlogP: 1.4641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172699  Sterimol/B1: 2.67652  Sterimol/B2: 3.10972  Sterimol/B3: 3.27989
  Sterimol/B4: 6.70412  Sterimol/L: 10.2332 
 
 Surface and Volume Properties
  Accessible surface: 364.612  Positive charged surface: 250.405  Negative charged surface: 114.208  Volume: 159.375
  Hydrophobic surface: 204.729  Hydrophilic surface: 159.883
 
 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.