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ENAMINE-ZINC03344662

MMsINC code: MMs01385398

Type: Neutral
Formula: C20H22O5
SMILES:   O(C)c1cc(OC)ccc1C(=O)COC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C20H22O5/c1-4-16(14-8-6-5-7-9-14)20(22)25-13-18(21)17-11-10-15(23-2)12-19(17)24-3/h5-12,16H,4,13H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.391 g/mol  logS: -4.74508  SlogP: 3.6235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035768  Sterimol/B1: 2.52999  Sterimol/B2: 2.90089  Sterimol/B3: 4.41557
  Sterimol/B4: 7.63312  Sterimol/L: 18.223 
 
 Surface and Volume Properties
  Accessible surface: 630.239  Positive charged surface: 440.582  Negative charged surface: 189.657  Volume: 336.875
  Hydrophobic surface: 547.214  Hydrophilic surface: 83.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.