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CHEMBLOCK-ZINC05377017

 MMsINC code: MMs00581026
Type: Neutral
Formula: C21H22N2O6
SMILES:   O(C(=O)C(NC(OCc1ccccc1)=O)CCC(=O)N)CC(=O)c1ccccc1
InChI:   InChI=1/C21H22N2O6/c22-19(25)12-11-17(23-21(27)29-13-15-7-3-1-4-8-15)20(26)28-14-18(24)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H2,22,25)(H,23,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -4.4775  SlogP: 2.2394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027493  Sterimol/B1: 2.84916  Sterimol/B2: 2.93317  Sterimol/B3: 4.14039
  Sterimol/B4: 9.85429  Sterimol/L: 21.2058 
 
 Surface and Volume Properties
  Accessible surface: 717.139  Positive charged surface: 424.327  Negative charged surface: 292.812  Volume: 372.5
  Hydrophobic surface: 486.185  Hydrophilic surface: 230.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.