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ENAMINE-ZINC04219199

 MMsINC code: MMs01536339
Type: Neutral
Formula: C12H14O4
SMILES:   O(C)c1cc(cc(CC=C)c1O)C(OC)=O
InChI:   InChI=1/C12H14O4/c1-4-5-8-6-9(12(14)16-3)7-10(15-2)11(8)13/h4,6-7,13H,1,5H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -2.6132  SlogP: 1.91587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608401  Sterimol/B1: 2.56725  Sterimol/B2: 3.01238  Sterimol/B3: 3.13989
  Sterimol/B4: 7.89616  Sterimol/L: 12.9695 
 
 Surface and Volume Properties
  Accessible surface: 459.375  Positive charged surface: 335.342  Negative charged surface: 124.033  Volume: 218.25
  Hydrophobic surface: 325.699  Hydrophilic surface: 133.676
 
 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.