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PUBCHEM-ZINC03647521

 MMsINC code: MMs03033194
Type: Ionized
Formula: C9H12O9-2
SMILES:   O(C(C(O)C(O)C=O)C(O)C(=O)[O-])C(C(=O)[O-])C
InChI:   InChI=1/C9H14O9/c1-3(8(14)15)18-7(6(13)9(16)17)5(12)4(11)2-10/h2-7,11-13H,1H3,(H,14,15)(H,16,17)/p-2/t3-,4-,5+,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=69.6049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.186 g/mol  logS: 0.0021  SlogP: -5.4585  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156981  Sterimol/B1: 2.59667  Sterimol/B2: 3.76398  Sterimol/B3: 3.83304
  Sterimol/B4: 6.0993  Sterimol/L: 11.5053 
 
 Surface and Volume Properties
  Accessible surface: 415.316  Positive charged surface: 209.428  Negative charged surface: 205.887  Volume: 208.5
  Hydrophobic surface: 125.114  Hydrophilic surface: 290.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 4  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: 0
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Parent related molecule:


MMs03033193
PUBCHEM-ZINC03647521