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IBS-ZINC02409977

 MMsINC code: MMs01854887
Type: Ionized
Formula: C9H11O8-
SMILES:   O(C(C(OC(=O)C)C(OC)=O)C(=O)[O-])C(=O)C
InChI:   InChI=1/C9H12O8/c1-4(10)16-6(8(12)13)7(9(14)15-3)17-5(2)11/h6-7H,1-3H3,(H,12,13)/p-1/t6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.179 g/mol  logS: -1.08606  SlogP: -2.2273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299738  Sterimol/B1: 2.38537  Sterimol/B2: 3.36342  Sterimol/B3: 6.26425
  Sterimol/B4: 7.25586  Sterimol/L: 11.6429 
 
 Surface and Volume Properties
  Accessible surface: 453.633  Positive charged surface: 252.996  Negative charged surface: 200.638  Volume: 205.125
  Hydrophobic surface: 278.59  Hydrophilic surface: 175.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01854886
IBS-ZINC02409977