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PUBCHEM-ZINC05091262

 MMsINC code: MMs03198317
Type: Neutral
Formula: C12H12O3
SMILES:   O(C(=O)/C(=C\c1ccccc1)/C(=O)C)C
InChI:   InChI=1/C12H12O3/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10/h3-8H,1-2H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.225 g/mol  logS: -2.62073  SlogP: 1.832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579338  Sterimol/B1: 2.16574  Sterimol/B2: 2.43999  Sterimol/B3: 3.6013
  Sterimol/B4: 5.71752  Sterimol/L: 13.485 
 
 Surface and Volume Properties
  Accessible surface: 418.112  Positive charged surface: 268.645  Negative charged surface: 149.467  Volume: 198.875
  Hydrophobic surface: 362.438  Hydrophilic surface: 55.674
 
 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.