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PUBCHEM-ZINC05411135

 MMsINC code: MMs03260380
Type: Neutral
Formula: C6H9NO7
SMILES:   OC(CCC(O)=O)(C(=O)NO)C(O)=O
InChI:   InChI=1/C6H9NO7/c8-3(9)1-2-6(13,5(11)12)4(10)7-14/h13-14H,1-2H2,(H,7,10)(H,8,9)(H,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=49.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.138 g/mol  logS: 0.45468  SlogP: -1.8277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135824  Sterimol/B1: 2.97102  Sterimol/B2: 3.04885  Sterimol/B3: 3.85564
  Sterimol/B4: 4.51945  Sterimol/L: 12.6827 
 
 Surface and Volume Properties
  Accessible surface: 375.976  Positive charged surface: 211.087  Negative charged surface: 164.889  Volume: 159.75
  Hydrophobic surface: 49.9495  Hydrophilic surface: 326.0265
 
 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


MMs03260381
PUBCHEM-ZINC05411135