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BACHEM-ZINC02559333

 MMsINC code: MMs00483772
Type: Neutral
Formula: C11H19NO8
SMILES:   O(C(C(NC(=O)C)C=O)C(O)C(O)CO)C(C(O)=O)C
InChI:   InChI=1/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8-,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=84.8461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.272 g/mol  logS: 0.33891  SlogP: -2.7376  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215323  Sterimol/B1: 3.8225  Sterimol/B2: 3.9077  Sterimol/B3: 3.93544
  Sterimol/B4: 7.0913  Sterimol/L: 12.3021 
 
 Surface and Volume Properties
  Accessible surface: 495.128  Positive charged surface: 317.576  Negative charged surface: 177.552  Volume: 254.875
  Hydrophobic surface: 216.063  Hydrophilic surface: 279.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00483773
BACHEM-ZINC02559333