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PUBCHEM-ZINC06292563

 MMsINC code: MMs03660008
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+/m0/s1

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Potential Energy
Epot(MMFF94)=85.7398 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: 0.0929496  Sterimol/B1: 3.1423  Sterimol/B2: 3.18512  Sterimol/B3: 3.55032
  Sterimol/B4: 4.17319  Sterimol/L: 13.891 
 
 Surface and Volume Properties
  Accessible surface: 414.307  Positive charged surface: 284.224  Negative charged surface: 130.083  Volume: 189
  Hydrophobic surface: 147.871  Hydrophilic surface: 266.436
 
 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


MMs03660009
PUBCHEM-ZINC06292563