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PUBCHEM-ZINC06416222

 MMsINC code: MMs03717301
Type: Neutral
Formula: C5H9NO7
SMILES:   OC(C(O)C(=O)NO)C(O)C(O)=O
InChI:   InChI=1/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/t1-,2-,3+/m1/s1

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Potential Energy
Epot(MMFF94)=76.6487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.127 g/mol  logS: 0.93929  SlogP: -3.3409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125981  Sterimol/B1: 3.18381  Sterimol/B2: 3.19016  Sterimol/B3: 3.61414
  Sterimol/B4: 4.05281  Sterimol/L: 11.0493 
 
 Surface and Volume Properties
  Accessible surface: 348.562  Positive charged surface: 193.767  Negative charged surface: 154.795  Volume: 147.125
  Hydrophobic surface: 42.0027  Hydrophilic surface: 306.5593
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03717302
PUBCHEM-ZINC06416222