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PUBCHEM-ZINC03869489

 MMsINC code: MMs03078583
Type: Neutral
Formula: C14H8N2O8
SMILES:   OC1=C2NC(=CC(=C2c2[nH]c(cc2C1=O)C(O)=O)C(O)=O)C(O)=O
InChI:   InChI=1/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15-16,18H,(H,19,20)(H,21,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=80.0226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.224 g/mol  logS: -1.77993  SlogP: 0.0887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.010732  Sterimol/B1: 2.80691  Sterimol/B2: 2.90746  Sterimol/B3: 4.23449
  Sterimol/B4: 6.46832  Sterimol/L: 14.7573 
 
 Surface and Volume Properties
  Accessible surface: 494.208  Positive charged surface: 251.238  Negative charged surface: 242.97  Volume: 253.5
  Hydrophobic surface: 111.858  Hydrophilic surface: 382.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03078584
PUBCHEM-ZINC03869489