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PUBCHEM-ZINC01533462

 MMsINC code: MMs02813828
Type: Neutral
Formula: C12H18O4
SMILES:   O1C(CCCCC)=C(O)C(=O)C(OC)=C1C
InChI:   InChI=1/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -3.07718  SlogP: 2.8135  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435419  Sterimol/B1: 2.80322  Sterimol/B2: 3.51308  Sterimol/B3: 4.46347
  Sterimol/B4: 4.82782  Sterimol/L: 15.744 
 
 Surface and Volume Properties
  Accessible surface: 476.479  Positive charged surface: 354.431  Negative charged surface: 122.048  Volume: 226.125
  Hydrophobic surface: 375.107  Hydrophilic surface: 101.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.