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NCID-ZINC05028412

 MMsINC code: MMs02429613
Type: Neutral
Formula: C21H21N3O8
SMILES:   O(C(=O)CNC(=O)C1N(CC(O)C1)C(OCc1ccccc1)=O)c1ccc([N+](=O)[O-]
)cc1
InChI:   InChI=1/C21H21N3O8/c25-16-10-18(23(12-16)21(28)31-13-14-4-2-1-3-5-14)20(27)22-11-19(26)32-17-8-6-15(7-9-17)24(29)30/h1-9,16,18,25H,10-13H2,(H,22,27)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.412 g/mol  logS: -4.75321  SlogP: 1.6548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037215  Sterimol/B1: 2.40653  Sterimol/B2: 3.48  Sterimol/B3: 4.05111
  Sterimol/B4: 7.9823  Sterimol/L: 23.8159 
 
 Surface and Volume Properties
  Accessible surface: 749.638  Positive charged surface: 425.379  Negative charged surface: 324.259  Volume: 387.875
  Hydrophobic surface: 508.066  Hydrophilic surface: 241.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.