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PUBCHEM-ZINC05161950

 MMsINC code: MMs03217420
Type: Neutral
Formula: C13H14N2O6
SMILES:   OC1C(=O)C(O)C(Nc2ccc([N+](=O)[O-])cc2)C=C1CO
InChI:   InChI=1/C13H14N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-5,10-12,14,16-18H,6H2/t10-,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=87.0186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.263 g/mol  logS: -2.35955  SlogP: -0.4015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118747  Sterimol/B1: 2.27552  Sterimol/B2: 3.88353  Sterimol/B3: 4.60798
  Sterimol/B4: 6.54638  Sterimol/L: 14.0459 
 
 Surface and Volume Properties
  Accessible surface: 498.311  Positive charged surface: 279.833  Negative charged surface: 218.478  Volume: 247.625
  Hydrophobic surface: 218.592  Hydrophilic surface: 279.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.