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PUBCHEM-ZINC05513178

 MMsINC code: MMs03293080
Type: Neutral
Formula: C9H16O2
SMILES:   OC(\C=C/C=O)CCCCC
InChI:   InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5-/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.00101  SlogP: 1.6827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0796617  Sterimol/B1: 2.39205  Sterimol/B2: 3.70174  Sterimol/B3: 3.7087
  Sterimol/B4: 3.77701  Sterimol/L: 13.3179 
 
 Surface and Volume Properties
  Accessible surface: 393.529  Positive charged surface: 271.078  Negative charged surface: 122.451  Volume: 174.875
  Hydrophobic surface: 253.791  Hydrophilic surface: 139.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.