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PUBCHEM-ZINC00267562

 MMsINC code: MMs02648236
Type: Neutral
Formula: C12H10N2O6
SMILES:   O=C1N(CCCC(O)=O)C(=O)c2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C12H10N2O6/c15-10(16)2-1-5-13-11(17)8-4-3-7(14(19)20)6-9(8)12(13)18/h3-4,6H,1-2,5H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=33.3587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.22 g/mol  logS: -2.80449  SlogP: 1.0556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570788  Sterimol/B1: 3.22068  Sterimol/B2: 3.33156  Sterimol/B3: 3.78248
  Sterimol/B4: 5.08187  Sterimol/L: 16.2689 
 
 Surface and Volume Properties
  Accessible surface: 477.822  Positive charged surface: 237.18  Negative charged surface: 240.642  Volume: 228.75
  Hydrophobic surface: 217.828  Hydrophilic surface: 259.994
 
 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


MMs02648237
PUBCHEM-ZINC00267562