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PUBCHEM-ZINC04096202

 MMsINC code: MMs03089787
Type: Neutral
Formula: C8H13NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1=O
InChI:   InChI=1/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=73.7379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.193 g/mol  logS: 0.28014  SlogP: -2.8694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203736  Sterimol/B1: 2.34442  Sterimol/B2: 2.43146  Sterimol/B3: 5.40197
  Sterimol/B4: 5.55427  Sterimol/L: 11.7714 
 
 Surface and Volume Properties
  Accessible surface: 397.743  Positive charged surface: 253.022  Negative charged surface: 144.721  Volume: 184.375
  Hydrophobic surface: 170.784  Hydrophilic surface: 226.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03089788
PUBCHEM-ZINC04096202