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ENAMINE-ZINC04524432

 MMsINC code: MMs01545809
Type: Neutral
Formula: C22H21NO6
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCC(=O)c2ccc(OC)cc2)=O)c1C
InChI:   InChI=1/C22H21NO6/c1-14-20(15(2)29-23-14)12-27-19-6-4-5-17(11-19)22(25)28-13-21(24)16-7-9-18(26-3)10-8-16/h4-11H,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.00765  SlogP: 4.18514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386983  Sterimol/B1: 2.05585  Sterimol/B2: 2.99409  Sterimol/B3: 6.17696
  Sterimol/B4: 7.16141  Sterimol/L: 22.335 
 
 Surface and Volume Properties
  Accessible surface: 700.06  Positive charged surface: 412.99  Negative charged surface: 287.07  Volume: 372.5
  Hydrophobic surface: 579.971  Hydrophilic surface: 120.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.