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PUBCHEM-ZINC01996191

 MMsINC code: MMs02839297
Type: Neutral
Formula: C9H16O2
SMILES:   O(C(=O)C\C=C\CCCC)C
InChI:   InChI=1/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h6-7H,3-5,8H2,1-2H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.56637  SlogP: 2.2959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0528242  Sterimol/B1: 2.42295  Sterimol/B2: 2.6806  Sterimol/B3: 3.16928
  Sterimol/B4: 4.91821  Sterimol/L: 14.5228 
 
 Surface and Volume Properties
  Accessible surface: 409.411  Positive charged surface: 321.323  Negative charged surface: 88.0886  Volume: 176.625
  Hydrophobic surface: 325.587  Hydrophilic surface: 83.824
 
 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.