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AURORAFEINCHEMIE-ZINC04025201

 MMsINC code: MMs00461243
Type: Neutral
Formula: C22H26N2O6
SMILES:   O(C)c1ccc(NC(=O)CCC(=O)NC(C(O)c2ccccc2)C(OCC)=O)cc1
InChI:   InChI=1/C22H26N2O6/c1-3-30-22(28)20(21(27)15-7-5-4-6-8-15)24-19(26)14-13-18(25)23-16-9-11-17(29-2)12-10-16/h4-12,20-21,27H,3,13-14H2,1-2H3,(H,23,25)(H,24,26)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.458 g/mol  logS: -3.8745  SlogP: 2.2909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437073  Sterimol/B1: 2.49611  Sterimol/B2: 3.41581  Sterimol/B3: 4.40101
  Sterimol/B4: 10.7928  Sterimol/L: 21.5762 
 
 Surface and Volume Properties
  Accessible surface: 741.161  Positive charged surface: 484.613  Negative charged surface: 256.548  Volume: 396
  Hydrophobic surface: 576.221  Hydrophilic surface: 164.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.