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CHEMBRIDGE-ZINC02482281

 MMsINC code: MMs00710329
Type: Neutral
Formula: C20H22O4
SMILES:   O1c2c(C3=C(CCC3)C1=O)ccc(OCC(C)=C)c2OCC(C)=C
InChI:   InChI=1/C20H22O4/c1-12(2)10-22-17-9-8-15-14-6-5-7-16(14)20(21)24-18(15)19(17)23-11-13(3)4/h8-9H,1,3,5-7,10-11H2,2,4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.392 g/mol  logS: -4.65865  SlogP: 4.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448369  Sterimol/B1: 2.16652  Sterimol/B2: 3.41804  Sterimol/B3: 3.54267
  Sterimol/B4: 10.265  Sterimol/L: 15.6498 
 
 Surface and Volume Properties
  Accessible surface: 602.5  Positive charged surface: 387.575  Negative charged surface: 214.925  Volume: 325.375
  Hydrophobic surface: 471.415  Hydrophilic surface: 131.085
 
 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.