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NCID-ZINC05567549

 MMsINC code: MMs02476115
Type: Tautomer
Formula: C16H18N2O7
SMILES:   O1CC(O)C(O)C(O)C1(O)C\N=C/Cc1c2c([nH]c1)C=CC(=O)C2=O
InChI:   InChI=1/C16H18N2O7/c19-10-2-1-9-12(13(10)21)8(5-18-9)3-4-17-7-16(24)15(23)14(22)11(20)6-25-16/h1-2,4-5,11,14-15,18,20,22-24H,3,6-7H2/b17-4+/t11-,14-,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.10487e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.327 g/mol  logS: -0.94513  SlogP: -1.79193  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105839  Sterimol/B1: 2.30188  Sterimol/B2: 3.72713  Sterimol/B3: 4.07833
  Sterimol/B4: 6.29182  Sterimol/L: 15.8795 
 
 Surface and Volume Properties
  Accessible surface: 570.546  Positive charged surface: 373.889  Negative charged surface: 196.657  Volume: 301.875
  Hydrophobic surface: 277.954  Hydrophilic surface: 292.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02476114
NCID-ZINC05567549