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PUBCHEM-ZINC05972978

 MMsINC code: MMs03468486
Type: Neutral
Formula: C9H16O
SMILES:   O=C(\C=C\C)CCCCC
InChI:   InChI=1/C9H16O/c1-3-5-6-8-9(10)7-4-2/h4,7H,3,5-6,8H2,1-2H3/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.50331  SlogP: 2.7119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0290969  Sterimol/B1: 2.37491  Sterimol/B2: 2.37577  Sterimol/B3: 2.53102
  Sterimol/B4: 3.64041  Sterimol/L: 14.6456 
 
 Surface and Volume Properties
  Accessible surface: 390.144  Positive charged surface: 275.377  Negative charged surface: 114.767  Volume: 169.875
  Hydrophobic surface: 319.31  Hydrophilic surface: 70.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.