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PUBCHEM-ZINC04642621

 MMsINC code: MMs03144867
Type: Neutral
Formula: C15H14O4
SMILES:   o1c(ccc1\C=C\C(OC)=O)C(=O)C#C\C=C/CC
InChI:   InChI=1/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.273 g/mol  logS: -5.37882  SlogP: 2.61811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01407  Sterimol/B1: 2.44231  Sterimol/B2: 3.57087  Sterimol/B3: 4.4454
  Sterimol/B4: 6.89693  Sterimol/L: 16.5006 
 
 Surface and Volume Properties
  Accessible surface: 551.816  Positive charged surface: 325.813  Negative charged surface: 226.003  Volume: 257.5
  Hydrophobic surface: 424.756  Hydrophilic surface: 127.06
 
 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.