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PUBCHEM-ZINC01854099

 MMsINC code: MMs02827379
Type: Neutral
Formula: C8H8N2O4
SMILES:   O=C1NC=CC=C1C(=O)NCC(O)=O
InChI:   InChI=1/C8H8N2O4/c11-6(12)4-10-8(14)5-2-1-3-9-7(5)13/h1-3H,4H2,(H,9,13)(H,10,14)(H,11,12)

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Potential Energy
Epot(MMFF94)=25.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -0.86834  SlogP: -1.2429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00870007  Sterimol/B1: 2.30695  Sterimol/B2: 2.44166  Sterimol/B3: 3.21003
  Sterimol/B4: 4.44372  Sterimol/L: 13.0222 
 
 Surface and Volume Properties
  Accessible surface: 372.131  Positive charged surface: 213.633  Negative charged surface: 158.499  Volume: 164.5
  Hydrophobic surface: 159.829  Hydrophilic surface: 212.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02827380
PUBCHEM-ZINC01854099