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PUBCHEM-ZINC05188174

 MMsINC code: MMs03221753
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+

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Potential Energy
Epot(MMFF94)=23.7115 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: 0.173666  Sterimol/B1: 3.02483  Sterimol/B2: 4.37749  Sterimol/B3: 4.45775
  Sterimol/B4: 5.1315  Sterimol/L: 10.8775 
 
 Surface and Volume Properties
  Accessible surface: 449.553  Positive charged surface: 274.954  Negative charged surface: 174.598  Volume: 227.875
  Hydrophobic surface: 215.139  Hydrophilic surface: 234.414
 
 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


MMs03221754
PUBCHEM-ZINC05188174