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NCID-ZINC01732822

 MMsINC code: MMs02355444
Type: Neutral
Formula: C8H13NO6
SMILES:   OC(=O)C(CC)(CNCC(O)=O)C(O)=O
InChI:   InChI=1/C8H13NO6/c1-2-8(6(12)13,7(14)15)4-9-3-5(10)11/h9H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=22.0037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.193 g/mol  logS: 0.18153  SlogP: -0.7738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179804  Sterimol/B1: 2.28499  Sterimol/B2: 3.34871  Sterimol/B3: 4.14616
  Sterimol/B4: 7.06596  Sterimol/L: 12.6249 
 
 Surface and Volume Properties
  Accessible surface: 404.916  Positive charged surface: 249.024  Negative charged surface: 155.892  Volume: 186.875
  Hydrophobic surface: 123.625  Hydrophilic surface: 281.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02355445
NCID-ZINC01732822