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PUBCHEM-ZINC02527979

 MMsINC code: MMs02893854
Type: Neutral
Formula: C13H16N2O6
SMILES:   Oc1c(\C=N\C(CCC(O)=O)C(O)=O)c(cnc1C)CO
InChI:   InChI=1/C13H16N2O6/c1-7-12(19)9(8(6-16)4-14-7)5-15-10(13(20)21)2-3-11(17)18/h4-5,10,16,19H,2-3,6H2,1H3,(H,17,18)(H,20,21)/b15-5+/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=62.3077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.279 g/mol  logS: -0.02545  SlogP: 0.59122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284165  Sterimol/B1: 2.13803  Sterimol/B2: 4.65824  Sterimol/B3: 5.92759
  Sterimol/B4: 8.52944  Sterimol/L: 12.4837 
 
 Surface and Volume Properties
  Accessible surface: 524.532  Positive charged surface: 364.269  Negative charged surface: 160.263  Volume: 262.5
  Hydrophobic surface: 242.958  Hydrophilic surface: 281.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs02893855
PUBCHEM-ZINC02527979