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ENAMINE-ZINC03173256

 MMsINC code: MMs01294951
Type: Neutral
Formula: C14H14N2O7
SMILES:   O(CC)C(=O)/C(=N\Nc1cc(cc(c1)C(O)=O)C(O)=O)/C(=O)C
InChI:   InChI=1/C14H14N2O7/c1-3-23-14(22)11(7(2)17)16-15-10-5-8(12(18)19)4-9(6-10)13(20)21/h4-6,15H,3H2,1-2H3,(H,18,19)(H,20,21)/b16-11+

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Potential Energy
Epot(MMFF94)=68.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.273 g/mol  logS: -2.5507  SlogP: 1.003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249837  Sterimol/B1: 2.95363  Sterimol/B2: 3.24434  Sterimol/B3: 3.25925
  Sterimol/B4: 9.02261  Sterimol/L: 15.4226 
 
 Surface and Volume Properties
  Accessible surface: 573.687  Positive charged surface: 330.094  Negative charged surface: 243.593  Volume: 276.125
  Hydrophobic surface: 272.142  Hydrophilic surface: 301.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs01294952
ENAMINE-ZINC03173256