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NCID-ZINC05600559

 MMsINC code: MMs02479054
Type: Ionized
Formula: C8H8O8-2
SMILES:   O1COC2C(OCOC2C(=O)[O-])C1C(=O)[O-]
InChI:   InChI=1/C8H10O8/c9-7(10)5-4-3(13-1-15-5)6(8(11)12)16-2-14-4/h3-6H,1-2H2,(H,9,10)(H,11,12)/p-2/t3-,4+,5+,6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.144 g/mol  logS: -0.38236  SlogP: -4.0308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142805  Sterimol/B1: 2.3813  Sterimol/B2: 2.75935  Sterimol/B3: 3.228
  Sterimol/B4: 6.81853  Sterimol/L: 11.7231 
 
 Surface and Volume Properties
  Accessible surface: 373.531  Positive charged surface: 195.044  Negative charged surface: 178.487  Volume: 172.25
  Hydrophobic surface: 120.848  Hydrophilic surface: 252.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 4  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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Parent related molecule:


MMs02479053
NCID-ZINC05600559