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PUBCHEM-ZINC02532531

 MMsINC code: MMs02895965
Type: Neutral
Formula: C12H12N2O3
SMILES:   O(C)c1ccccc1-n1ncc(C(O)=O)c1C
InChI:   InChI=1/C12H12N2O3/c1-8-9(12(15)16)7-13-14(8)10-5-3-4-6-11(10)17-2/h3-7H,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=64.9377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.87196  SlogP: 1.88752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673256  Sterimol/B1: 2.27316  Sterimol/B2: 3.15319  Sterimol/B3: 4.0128
  Sterimol/B4: 6.69408  Sterimol/L: 13.0417 
 
 Surface and Volume Properties
  Accessible surface: 436.894  Positive charged surface: 291.933  Negative charged surface: 144.961  Volume: 217.5
  Hydrophobic surface: 325.068  Hydrophilic surface: 111.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02895966
PUBCHEM-ZINC02532531