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PUBCHEM-ZINC02532449

 MMsINC code: MMs02895916
Type: Neutral
Formula: C8H10O4
SMILES:   O1C=C(OC)C(=O)C=C1COC
InChI:   InChI=1/C8H10O4/c1-10-4-6-3-7(9)8(11-2)5-12-6/h3,5H,4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -1.48479  SlogP: 0.6038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0366873  Sterimol/B1: 2.31051  Sterimol/B2: 2.32281  Sterimol/B3: 3.386
  Sterimol/B4: 5.24233  Sterimol/L: 12.7658 
 
 Surface and Volume Properties
  Accessible surface: 371.723  Positive charged surface: 262.008  Negative charged surface: 109.715  Volume: 157.75
  Hydrophobic surface: 296.167  Hydrophilic surface: 75.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.