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PUBCHEM-ZINC06524790

 MMsINC code: MMs03782839
Type: Neutral
Formula: C9H10N2O4
SMILES:   O1CC(=CC1N1C=CC(=O)NC1=O)CO
InChI:   InChI=1/C9H10N2O4/c12-4-6-3-8(15-5-6)11-2-1-7(13)10-9(11)14/h1-3,8,12H,4-5H2,(H,10,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-7.4645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -0.79214  SlogP: -0.6731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138801  Sterimol/B1: 2.52894  Sterimol/B2: 3.20071  Sterimol/B3: 3.77396
  Sterimol/B4: 4.26192  Sterimol/L: 12.2601 
 
 Surface and Volume Properties
  Accessible surface: 388.553  Positive charged surface: 257.149  Negative charged surface: 131.404  Volume: 180.875
  Hydrophobic surface: 180.956  Hydrophilic surface: 207.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.