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PUBCHEM-ZINC05411353

 MMsINC code: MMs03260425
Type: Neutral
Formula: C6H11NO6
SMILES:   OC(C(O)C(O)=O)CC(N)C(O)=O
InChI:   InChI=1/C6H11NO6/c7-2(5(10)11)1-3(8)4(9)6(12)13/h2-4,8-9H,1,7H2,(H,10,11)(H,12,13)/t2-,3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=43.6703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.155 g/mol  logS: 0.92973  SlogP: -2.4052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148338  Sterimol/B1: 2.89266  Sterimol/B2: 3.31164  Sterimol/B3: 3.42183
  Sterimol/B4: 3.77593  Sterimol/L: 11.4579 
 
 Surface and Volume Properties
  Accessible surface: 361.808  Positive charged surface: 221.783  Negative charged surface: 140.025  Volume: 157
  Hydrophobic surface: 56.0491  Hydrophilic surface: 305.7589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03260426
PUBCHEM-ZINC05411353