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PUBCHEM-ZINC03785436

 MMsINC code: MMs03076104
Type: Neutral
Formula: C6H9NO6
SMILES:   OC1C(O)C(NC(=O)C1O)C(O)=O
InChI:   InChI=1/C6H9NO6/c8-2-1(6(12)13)7-5(11)4(10)3(2)9/h1-4,8-10H,(H,7,11)(H,12,13)/t1-,2+,3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=57.7324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.139 g/mol  logS: 0.69983  SlogP: -3.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997492  Sterimol/B1: 2.76429  Sterimol/B2: 2.98642  Sterimol/B3: 3.11374
  Sterimol/B4: 5.2706  Sterimol/L: 10.5715 
 
 Surface and Volume Properties
  Accessible surface: 335.436  Positive charged surface: 208.897  Negative charged surface: 126.539  Volume: 148.125
  Hydrophobic surface: 61.1373  Hydrophilic surface: 274.2987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03076105
PUBCHEM-ZINC03785436