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NCID-ZINC04429957

 MMsINC code: MMs02387902
Type: Ionized
Formula: C12H17O7-
SMILES:   O1C(OC2C3OC(OC3COC12C(=O)[O-])(C)C)(C)C
InChI:   InChI=1/C12H18O7/c1-10(2)16-6-5-15-12(9(13)14)8(7(6)17-10)18-11(3,4)19-12/h6-8H,5H2,1-4H3,(H,13,14)/p-1/t6-,7-,8-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=108.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.261 g/mol  logS: -2.48327  SlogP: -0.8656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221846  Sterimol/B1: 2.4498  Sterimol/B2: 2.72355  Sterimol/B3: 5.52072
  Sterimol/B4: 6.42673  Sterimol/L: 12.3222 
 
 Surface and Volume Properties
  Accessible surface: 442.731  Positive charged surface: 277.437  Negative charged surface: 165.294  Volume: 237.125
  Hydrophobic surface: 265.195  Hydrophilic surface: 177.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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:


MMs02387901
NCID-ZINC04429957