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PUBCHEM-ZINC04096257

 MMsINC code: MMs03089814
Type: Neutral
Formula: C8H13NO7
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)CO)C1=O
InChI:   InChI=1/C8H13NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13-14H,1-2H2,(H,9,12)/t3-,5+,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=93.3441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.192 g/mol  logS: 0.49004  SlogP: -3.897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172252  Sterimol/B1: 2.72151  Sterimol/B2: 2.84908  Sterimol/B3: 4.98061
  Sterimol/B4: 5.66164  Sterimol/L: 12.4479 
 
 Surface and Volume Properties
  Accessible surface: 418.062  Positive charged surface: 277.288  Negative charged surface: 140.774  Volume: 190.625
  Hydrophobic surface: 137.14  Hydrophilic surface: 280.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03089815
PUBCHEM-ZINC04096257