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PUBCHEM-ZINC05426866

MMsINC code: MMs03267238

Type: Neutral
Formula: C12H14O3
SMILES:   O1c2cc(ccc2OC1)C(O)CC(C)=C
InChI:   InChI=1/C12H14O3/c1-8(2)5-10(13)9-3-4-11-12(6-9)15-7-14-11/h3-4,6,10,13H,1,5,7H2,2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.1527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.241 g/mol  logS: -2.133  SlogP: 2.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435093  Sterimol/B1: 2.08834  Sterimol/B2: 2.65669  Sterimol/B3: 3.26473
  Sterimol/B4: 5.6968  Sterimol/L: 13.6963 
 
 Surface and Volume Properties
  Accessible surface: 416.895  Positive charged surface: 263.472  Negative charged surface: 153.423  Volume: 203.875
  Hydrophobic surface: 296.811  Hydrophilic surface: 120.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.