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IBS-ZINC02148694

 MMsINC code: MMs01795476
Type: Neutral
Formula: C20H22O7
SMILES:   O1c2c(ccc(OCC(OCC=C)=O)c2)C(C)=C(CCC(OCC)=O)C1=O
InChI:   InChI=1/C20H22O7/c1-4-10-25-19(22)12-26-14-6-7-15-13(3)16(8-9-18(21)24-5-2)20(23)27-17(15)11-14/h4,6-7,11H,1,5,8-10,12H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.389 g/mol  logS: -4.56499  SlogP: 2.8304  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0270167  Sterimol/B1: 2.13554  Sterimol/B2: 3.1163  Sterimol/B3: 5.45583
  Sterimol/B4: 5.63685  Sterimol/L: 24.549 
 
 Surface and Volume Properties
  Accessible surface: 682.397  Positive charged surface: 426.649  Negative charged surface: 255.748  Volume: 350.25
  Hydrophobic surface: 453.08  Hydrophilic surface: 229.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.