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PUBCHEM-ZINC02556292

 MMsINC code: MMs02900456
Type: Neutral
Formula: C14H14O4
SMILES:   O(C(=O)\C=C\c1ccc(cc1)\C=C\C(OC)=O)C
InChI:   InChI=1/C14H14O4/c1-17-13(15)9-7-11-3-5-12(6-4-11)8-10-14(16)18-2/h3-10H,1-2H3/b9-7+,10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.262 g/mol  logS: -3.15998  SlogP: 2.059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00447773  Sterimol/B1: 2.37512  Sterimol/B2: 2.37523  Sterimol/B3: 2.49235
  Sterimol/B4: 5.89356  Sterimol/L: 18.1706 
 
 Surface and Volume Properties
  Accessible surface: 512.345  Positive charged surface: 322.138  Negative charged surface: 190.207  Volume: 241.75
  Hydrophobic surface: 416.488  Hydrophilic surface: 95.857
 
 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.