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PUBCHEM-ZINC05188184

 MMsINC code: MMs03221755
Type: Neutral
Formula: C11H14N2O6
SMILES:   O=C1N(CN2C(CCC2=O)C(O)=O)C(CC1)C(O)=O
InChI:   InChI=1/C11H14N2O6/c14-8-3-1-6(10(16)17)12(8)5-13-7(11(18)19)2-4-9(13)15/h6-7H,1-5H2,(H,16,17)(H,18,19)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=14.4536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.241 g/mol  logS: 0.11406  SlogP: -0.9049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202779  Sterimol/B1: 2.44753  Sterimol/B2: 4.03166  Sterimol/B3: 4.72225
  Sterimol/B4: 5.1069  Sterimol/L: 11.9528 
 
 Surface and Volume Properties
  Accessible surface: 450.601  Positive charged surface: 270.942  Negative charged surface: 179.66  Volume: 227.875
  Hydrophobic surface: 216.382  Hydrophilic surface: 234.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03221756
PUBCHEM-ZINC05188184