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PEAKDALE-ZINC04272241

 MMsINC code: MMs02616126
Type: Neutral
Formula: C20H25N3O6
SMILES:   O(c1ccccc1/C(=N\OCC(OC(C)(C)C)=O)/C)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C20H25N3O6/c1-13(23-27-12-18(24)29-20(2,3)4)14-9-7-8-10-15(14)28-19-21-16(25-5)11-17(22-19)26-6/h7-11H,12H2,1-6H3/b23-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.435 g/mol  logS: -5.32509  SlogP: 3.3684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132979  Sterimol/B1: 2.22377  Sterimol/B2: 4.0493  Sterimol/B3: 5.17306
  Sterimol/B4: 9.72595  Sterimol/L: 16.9997 
 
 Surface and Volume Properties
  Accessible surface: 684.303  Positive charged surface: 487.786  Negative charged surface: 196.517  Volume: 384.25
  Hydrophobic surface: 553.539  Hydrophilic surface: 130.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.