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CHEMBRIDGE-ZINC00314815

 MMsINC code: MMs00607252
Type: Neutral
Formula: C11H10N2O5
SMILES:   OC(=O)/C(/NC(=O)C)=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H10N2O5/c1-7(14)12-10(11(15)16)6-8-2-4-9(5-3-8)13(17)18/h2-6H,1H3,(H,12,14)(H,15,16)/b10-6+

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Potential Energy
Epot(MMFF94)=84.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.21 g/mol  logS: -2.89581  SlogP: 1.1564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403637  Sterimol/B1: 2.59666  Sterimol/B2: 3.52262  Sterimol/B3: 3.87327
  Sterimol/B4: 3.96653  Sterimol/L: 15.0154 
 
 Surface and Volume Properties
  Accessible surface: 440.226  Positive charged surface: 210.234  Negative charged surface: 229.992  Volume: 210.875
  Hydrophobic surface: 244.432  Hydrophilic surface: 195.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00607253
CHEMBRIDGE-ZINC00314815