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BACHEM-ZINC02584400

 MMsINC code: MMs00484566
Type: Neutral
Formula: C19H19N3O7
SMILES:   O(C(=O)C(NC(OCc1ccccc1)=O)CCC(=O)N)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H19N3O7/c20-17(23)11-10-16(21-19(25)28-12-13-4-2-1-3-5-13)18(24)29-15-8-6-14(7-9-15)22(26)27/h1-9,16H,10-12H2,(H2,20,23)(H,21,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.375 g/mol  logS: -4.90081  SlogP: 2.3271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500479  Sterimol/B1: 2.83153  Sterimol/B2: 2.95455  Sterimol/B3: 4.39902
  Sterimol/B4: 10.0022  Sterimol/L: 19.4687 
 
 Surface and Volume Properties
  Accessible surface: 685.028  Positive charged surface: 368.667  Negative charged surface: 316.362  Volume: 352.375
  Hydrophobic surface: 412.816  Hydrophilic surface: 272.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.