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PUBCHEM-ZINC04557439

 MMsINC code: MMs03133951
Type: Neutral
Formula: C7H11NO6
SMILES:   OC(=O)C(NCCC(O)=O)CC(O)=O
InChI:   InChI=1/C7H11NO6/c9-5(10)1-2-8-4(7(13)14)3-6(11)12/h4,8H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=5.53006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.166 g/mol  logS: 0.89116  SlogP: -1.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823182  Sterimol/B1: 2.446  Sterimol/B2: 3.59885  Sterimol/B3: 4.36189
  Sterimol/B4: 5.31235  Sterimol/L: 12.0777 
 
 Surface and Volume Properties
  Accessible surface: 393.343  Positive charged surface: 247.681  Negative charged surface: 145.662  Volume: 172.75
  Hydrophobic surface: 109.107  Hydrophilic surface: 284.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03133952
PUBCHEM-ZINC04557439