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PUBCHEM-ZINC05308071

 MMsINC code: MMs03236169
Type: Neutral
Formula: C9H16O
SMILES:   O=C\C=C(/CCCC)\CC
InChI:   InChI=1/C9H16O/c1-3-5-6-9(4-2)7-8-10/h7-8H,3-6H2,1-2H3/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.841  SlogP: 2.7119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110487  Sterimol/B1: 2.36553  Sterimol/B2: 3.70424  Sterimol/B3: 3.96589
  Sterimol/B4: 4.57604  Sterimol/L: 11.4152 
 
 Surface and Volume Properties
  Accessible surface: 371.644  Positive charged surface: 254.396  Negative charged surface: 117.248  Volume: 167.75
  Hydrophobic surface: 262.566  Hydrophilic surface: 109.078
 
 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.