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PUBCHEM-ZINC04096852

 MMsINC code: MMs03090140
Type: Neutral
Formula: C14H8N2O6
SMILES:   O1C=2C(=Nc3c1cccc3C(O)=O)C(C(O)=O)=C(N)C(=O)C=2
InChI:   InChI=1/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=87.4419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.226 g/mol  logS: -3.64907  SlogP: 0.6137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000182959  Sterimol/B1: 2.09944  Sterimol/B2: 2.10246  Sterimol/B3: 3.27881
  Sterimol/B4: 6.59478  Sterimol/L: 12.9575 
 
 Surface and Volume Properties
  Accessible surface: 450.8  Positive charged surface: 276.075  Negative charged surface: 174.725  Volume: 240.125
  Hydrophobic surface: 202.963  Hydrophilic surface: 247.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03090141
PUBCHEM-ZINC04096852