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CHEMBLOCK-ZINC01440072

 MMsINC code: MMs00526230
Type: Neutral
Formula: C13H16O3
SMILES:   O1C2=C(C(=O)C(C)=C1C)C(=O)CC(C2)(C)C
InChI:   InChI=1/C13H16O3/c1-7-8(2)16-10-6-13(3,4)5-9(14)11(10)12(7)15/h5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -3.06468  SlogP: 2.5228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.092125  Sterimol/B1: 3.37697  Sterimol/B2: 3.43998  Sterimol/B3: 3.69738
  Sterimol/B4: 5.17145  Sterimol/L: 12.1804 
 
 Surface and Volume Properties
  Accessible surface: 419.616  Positive charged surface: 257.807  Negative charged surface: 161.809  Volume: 218.375
  Hydrophobic surface: 315.957  Hydrophilic surface: 103.659
 
 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.