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ENAMINE-ZINC03887872

MMsINC code: MMs01529016

Type: Tautomer
Formula: C17H14N2O3
SMILES:   O(C)c1ccccc1-c1nn(cc1C(O)=O)-c1ccccc1
InChI:   InChI=1/C17H14N2O3/c1-22-15-10-6-5-9-13(15)16-14(17(20)21)11-19(18-16)12-7-3-2-4-8-12/h2-11H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.9296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -3.95375  SlogP: 3.2461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675441  Sterimol/B1: 2.08092  Sterimol/B2: 2.1632  Sterimol/B3: 4.71869
  Sterimol/B4: 9.22613  Sterimol/L: 15.1579 
 
 Surface and Volume Properties
  Accessible surface: 533.503  Positive charged surface: 313.687  Negative charged surface: 219.816  Volume: 277.5
  Hydrophobic surface: 417.915  Hydrophilic surface: 115.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs01529015
ENAMINE-ZINC03887872