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NCID-ZINC04715148

MMsINC code: MMs02396126

Type: Tautomer
Formula: C16H13NO5
SMILES:   O(C)c1ccc(cc1)/C(/O)=C\C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H13NO5/c1-22-14-8-4-12(5-9-14)16(19)10-15(18)11-2-6-13(7-3-11)17(20)21/h2-10,19H,1H3/b16-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.282 g/mol  logS: -4.4782  SlogP: 3.3852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0392122  Sterimol/B1: 2.66147  Sterimol/B2: 2.69524  Sterimol/B3: 4.09404
  Sterimol/B4: 7.01835  Sterimol/L: 17.0751 
 
 Surface and Volume Properties
  Accessible surface: 526.564  Positive charged surface: 280.942  Negative charged surface: 245.622  Volume: 268
  Hydrophobic surface: 374.339  Hydrophilic surface: 152.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02396123
NCID-ZINC04715148