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PUBCHEM-ZINC06360459

 MMsINC code: MMs03686161
Type: Neutral
Formula: C6H9NO6
SMILES:   OC(=O)C(NC(=O)C(O)=O)CCO
InChI:   InChI=1/C6H9NO6/c8-2-1-3(5(10)11)7-4(9)6(12)13/h3,8H,1-2H2,(H,7,9)(H,10,11)(H,12,13)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=38.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.139 g/mol  logS: 0.24598  SlogP: -1.9772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104234  Sterimol/B1: 2.69628  Sterimol/B2: 3.45172  Sterimol/B3: 4.32327
  Sterimol/B4: 5.17605  Sterimol/L: 11.0517 
 
 Surface and Volume Properties
  Accessible surface: 367.714  Positive charged surface: 221.396  Negative charged surface: 146.319  Volume: 156.375
  Hydrophobic surface: 82.4628  Hydrophilic surface: 285.2512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03686162
PUBCHEM-ZINC06360459