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CHEMSTAR-ZINC04508822

 MMsINC code: MMs01113665
Type: Neutral
Formula: C16H14N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)N\N=C\c1ccccc1C(O)=O
InChI:   InChI=1/C16H14N2O4/c1-22-13-8-6-11(7-9-13)15(19)18-17-10-12-4-2-3-5-14(12)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)/b17-10+

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Potential Energy
Epot(MMFF94)=100.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -3.55793  SlogP: 2.1573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00249569  Sterimol/B1: 2.34114  Sterimol/B2: 2.40556  Sterimol/B3: 3.98941
  Sterimol/B4: 5.9365  Sterimol/L: 18.1622 
 
 Surface and Volume Properties
  Accessible surface: 546.052  Positive charged surface: 330.388  Negative charged surface: 215.665  Volume: 277.75
  Hydrophobic surface: 376.281  Hydrophilic surface: 169.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01113666
CHEMSTAR-ZINC04508822