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PUBCHEM-ZINC03646371

 MMsINC code: MMs03032950
Type: Ionized
Formula: C9H15O8-
SMILES:   O(C(C(O)C(O)C=O)C(O)CO)C(C(=O)[O-])C
InChI:   InChI=1/C9H16O8/c1-4(9(15)16)17-8(6(13)3-11)7(14)5(12)2-10/h2,4-8,11-14H,3H2,1H3,(H,15,16)/p-1/t4-,5-,6+,7+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=54.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.211 g/mol  logS: 0.46093  SlogP: -4.2161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176846  Sterimol/B1: 2.6072  Sterimol/B2: 3.69596  Sterimol/B3: 4.5903
  Sterimol/B4: 5.7946  Sterimol/L: 10.4003 
 
 Surface and Volume Properties
  Accessible surface: 411.747  Positive charged surface: 249.864  Negative charged surface: 161.883  Volume: 209.25
  Hydrophobic surface: 159.558  Hydrophilic surface: 252.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03032949
PUBCHEM-ZINC03646371