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PUBCHEM-ZINC00073098

 MMsINC code: MMs02631585
Type: Neutral
Formula: C12H10N2O4
SMILES:   O=C/1NC(=O)N\C\1=C/c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C12H10N2O4/c1-18-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(17)13-9/h2-6H,1H3,(H2,13,14,15,17)/b9-6-

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Potential Energy
Epot(MMFF94)=44.2467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.222 g/mol  logS: -2.86148  SlogP: 0.6535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142318  Sterimol/B1: 2.29557  Sterimol/B2: 2.76776  Sterimol/B3: 4.07588
  Sterimol/B4: 4.45583  Sterimol/L: 15.2909 
 
 Surface and Volume Properties
  Accessible surface: 453.868  Positive charged surface: 273.822  Negative charged surface: 180.046  Volume: 214.875
  Hydrophobic surface: 257.055  Hydrophilic surface: 196.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.