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PUBCHEM-ZINC06523946

 MMsINC code: MMs03782010
Type: Neutral
Formula: C7H5NO5
SMILES:   O=C1C=C(NC(=C1)C(O)=O)C(O)=O
InChI:   InChI=1/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=22.3968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.119 g/mol  logS: -0.97209  SlogP: -0.9043  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.41831e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09841  Sterimol/B3: 3.69009
  Sterimol/B4: 5.08476  Sterimol/L: 11.4894 
 
 Surface and Volume Properties
  Accessible surface: 333.381  Positive charged surface: 169.004  Negative charged surface: 164.376  Volume: 141.75
  Hydrophobic surface: 79.2253  Hydrophilic surface: 254.1557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03782011
PUBCHEM-ZINC06523946