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ENAMINE-ZINC04932561

 MMsINC code: MMs01566228
Type: Neutral
Formula: C22H23NO7
SMILES:   O1c2cc(C(=O)C)c(NC(=O)COC(=O)c3ccc(OCCCC)cc3)cc2OC1
InChI:   InChI=1/C22H23NO7/c1-3-4-9-27-16-7-5-15(6-8-16)22(26)28-12-21(25)23-18-11-20-19(29-13-30-20)10-17(18)14(2)24/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.426 g/mol  logS: -5.12499  SlogP: 3.5923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171235  Sterimol/B1: 3.16872  Sterimol/B2: 3.68028  Sterimol/B3: 4.65995
  Sterimol/B4: 7.78552  Sterimol/L: 21.7004 
 
 Surface and Volume Properties
  Accessible surface: 726.818  Positive charged surface: 482.531  Negative charged surface: 244.287  Volume: 381.75
  Hydrophobic surface: 537.288  Hydrophilic surface: 189.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.