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IFLAB-ZINC04071603

 MMsINC code: MMs02012544
Type: Neutral
Formula: C11H12N2O6
SMILES:   O(CC(=O)NC(C(O)=O)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H12N2O6/c1-7(11(15)16)12-10(14)6-19-9-4-2-8(3-5-9)13(17)18/h2-5,7H,6H2,1H3,(H,12,14)(H,15,16)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=70.0027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.225 g/mol  logS: -2.72111  SlogP: 0.5629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277995  Sterimol/B1: 2.2756  Sterimol/B2: 3.0841  Sterimol/B3: 3.67074
  Sterimol/B4: 4.63125  Sterimol/L: 17.0065 
 
 Surface and Volume Properties
  Accessible surface: 484.78  Positive charged surface: 248.15  Negative charged surface: 236.63  Volume: 228.25
  Hydrophobic surface: 237.909  Hydrophilic surface: 246.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02012545
IFLAB-ZINC04071603