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PUBCHEM-ZINC05411524

 MMsINC code: MMs03260499
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)=40.8839 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: 0.151847  Sterimol/B1: 2.90353  Sterimol/B2: 3.33415  Sterimol/B3: 3.38984
  Sterimol/B4: 4.00598  Sterimol/L: 11.4438 
 
 Surface and Volume Properties
  Accessible surface: 361.025  Positive charged surface: 219.018  Negative charged surface: 142.007  Volume: 157.875
  Hydrophobic surface: 69.0763  Hydrophilic surface: 291.9487
 
 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


MMs03260500
PUBCHEM-ZINC05411524