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NCID-ZINC01687473

 MMsINC code: MMs02320164
Type: Neutral
Formula: C6H11NO4
SMILES:   O(C(C(NC=O)C(O)=O)C)C
InChI:   InChI=1/C6H11NO4/c1-4(11-2)5(6(9)10)7-3-8/h3-5H,1-2H3,(H,7,8)(H,9,10)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=24.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: -0.12508  SlogP: -0.7795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23097  Sterimol/B1: 2.0295  Sterimol/B2: 2.45093  Sterimol/B3: 3.97869
  Sterimol/B4: 6.5562  Sterimol/L: 9.87083 
 
 Surface and Volume Properties
  Accessible surface: 345.683  Positive charged surface: 249.565  Negative charged surface: 96.118  Volume: 148.875
  Hydrophobic surface: 166.464  Hydrophilic surface: 179.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02320165
NCID-ZINC01687473