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AURORAFEINCHEMIE-ZINC03259496

 MMsINC code: MMs00455812
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(C(=O)C(NC(OCc1ccccc1)=O)C(C)C)CC(=O)N(C)c1ccccc1
InChI:   InChI=1/C22H26N2O5/c1-16(2)20(23-22(27)29-14-17-10-6-4-7-11-17)21(26)28-15-19(25)24(3)18-12-8-5-9-13-18/h4-13,16,20H,14-15H2,1-3H3,(H,23,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.63719  SlogP: 3.41  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037976  Sterimol/B1: 2.51755  Sterimol/B2: 3.06198  Sterimol/B3: 4.14187
  Sterimol/B4: 7.76107  Sterimol/L: 22.6871 
 
 Surface and Volume Properties
  Accessible surface: 728.16  Positive charged surface: 454.2  Negative charged surface: 273.96  Volume: 391.625
  Hydrophobic surface: 582.868  Hydrophilic surface: 145.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.