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PUBCHEM-ZINC01854833

 MMsINC code: MMs02827786
Type: Neutral
Formula: C11H12N2O4
SMILES:   OCCNC(=O)\C=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H12N2O4/c14-8-7-12-11(15)6-3-9-1-4-10(5-2-9)13(16)17/h1-6,14H,7-8H2,(H,12,15)/b6-3+

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Potential Energy
Epot(MMFF94)=51.1891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.227 g/mol  logS: -2.62452  SlogP: 0.7165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105861  Sterimol/B1: 2.55165  Sterimol/B2: 2.6554  Sterimol/B3: 2.65955
  Sterimol/B4: 5.46069  Sterimol/L: 16.4168 
 
 Surface and Volume Properties
  Accessible surface: 463.241  Positive charged surface: 248.541  Negative charged surface: 214.701  Volume: 213.125
  Hydrophobic surface: 280.948  Hydrophilic surface: 182.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.