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ENAMINE-ZINC05079258

 MMsINC code: MMs01584749
Type: Neutral
Formula: C22H19NO6
SMILES:   O1CCOc2c1cc(NC(=O)C(OC(=O)c1cc3c(cc1O)cccc3)C)cc2
InChI:   InChI=1/C22H19NO6/c1-13(21(25)23-16-6-7-19-20(12-16)28-9-8-27-19)29-22(26)17-10-14-4-2-3-5-15(14)11-18(17)24/h2-7,10-13,24H,8-9H2,1H3,(H,23,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.395 g/mol  logS: -5.85578  SlogP: 3.5006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297153  Sterimol/B1: 2.15531  Sterimol/B2: 2.29773  Sterimol/B3: 4.81158
  Sterimol/B4: 8.07363  Sterimol/L: 20.2396 
 
 Surface and Volume Properties
  Accessible surface: 664.351  Positive charged surface: 413.015  Negative charged surface: 240.979  Volume: 357.75
  Hydrophobic surface: 519.288  Hydrophilic surface: 145.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.