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NCID-ZINC01866280

 MMsINC code: MMs02375284
Type: Neutral
Formula: C12H14O4
SMILES:   O1\C(=C/C=C/C)\C(=O)C(C(OCC)=O)=C1C
InChI:   InChI=1/C12H14O4/c1-4-6-7-9-11(13)10(8(3)16-9)12(14)15-5-2/h4,6-7H,5H2,1-3H3/b6-4+,9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -3.44695  SlogP: 1.8828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0182273  Sterimol/B1: 1.969  Sterimol/B2: 2.37545  Sterimol/B3: 2.51298
  Sterimol/B4: 8.71309  Sterimol/L: 14.0525 
 
 Surface and Volume Properties
  Accessible surface: 470.756  Positive charged surface: 299.804  Negative charged surface: 170.951  Volume: 218.25
  Hydrophobic surface: 369.248  Hydrophilic surface: 101.508
 
 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.