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AURORAFEINCHEMIE-ZINC04985099

 MMsINC code: MMs00471936
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(C(=O)C(NC(OCc1ccccc1)=O)C(C)C)CC(=O)N(Cc1ccccc1)C
InChI:   InChI=1/C23H28N2O5/c1-17(2)21(24-23(28)30-15-19-12-8-5-9-13-19)22(27)29-16-20(26)25(3)14-18-10-6-4-7-11-18/h4-13,17,21H,14-16H2,1-3H3,(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.58123  SlogP: 3.672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429144  Sterimol/B1: 2.75285  Sterimol/B2: 2.90835  Sterimol/B3: 4.8085
  Sterimol/B4: 7.08783  Sterimol/L: 21.952 
 
 Surface and Volume Properties
  Accessible surface: 745.64  Positive charged surface: 478.605  Negative charged surface: 267.035  Volume: 407.25
  Hydrophobic surface: 596.108  Hydrophilic surface: 149.532
 
 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.