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PUBCHEM-ZINC05761893

 MMsINC code: MMs03375206
Type: Neutral
Formula: C9H14O3
SMILES:   O(C(=O)C(=O)C)CC\C=C\CC
InChI:   InChI=1/C9H14O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5H,3,6-7H2,1-2H3/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.208 g/mol  logS: -1.87464  SlogP: 1.4749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451807  Sterimol/B1: 2.26984  Sterimol/B2: 2.55385  Sterimol/B3: 3.46737
  Sterimol/B4: 4.82986  Sterimol/L: 14.7818 
 
 Surface and Volume Properties
  Accessible surface: 418.572  Positive charged surface: 273.061  Negative charged surface: 145.511  Volume: 178.5
  Hydrophobic surface: 288.339  Hydrophilic surface: 130.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.