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PUBCHEM-ZINC06092638

 MMsINC code: MMs03538773
Type: Neutral
Formula: C11H14N2O6
SMILES:   OC(C(O)CO)C(O)\C=N\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H14N2O6/c14-6-10(16)11(17)9(15)5-12-7-1-3-8(4-2-7)13(18)19/h1-5,9-11,14-17H,6H2/b12-5+/t9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=87.7177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.241 g/mol  logS: -1.52179  SlogP: -0.6279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527489  Sterimol/B1: 2.46175  Sterimol/B2: 3.28981  Sterimol/B3: 3.49146
  Sterimol/B4: 4.96851  Sterimol/L: 16.6554 
 
 Surface and Volume Properties
  Accessible surface: 484.287  Positive charged surface: 269.839  Negative charged surface: 214.447  Volume: 231.875
  Hydrophobic surface: 231.714  Hydrophilic surface: 252.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.