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ALFAAESAR-ZINC03643660

 MMsINC code: MMs00024264
Type: Neutral
Formula: C6H13NO5
SMILES:   OC(C(O)C(O)C=O)C(O)CN
InChI:   InChI=1/C6H13NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h2-6,9-12H,1,7H2/t3-,4+,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=66.3575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.172 g/mol  logS: 1.49571  SlogP: -3.4124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108791  Sterimol/B1: 2.75436  Sterimol/B2: 2.91456  Sterimol/B3: 3.62526
  Sterimol/B4: 3.79168  Sterimol/L: 12.0716 
 
 Surface and Volume Properties
  Accessible surface: 351.786  Positive charged surface: 248.918  Negative charged surface: 102.868  Volume: 157.25
  Hydrophobic surface: 109.435  Hydrophilic surface: 242.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00024265
ALFAAESAR-ZINC03643660