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ASINEX-ZINC04247197

 MMsINC code: MMs00321562
Type: Ionized
Formula: C12H17O7-
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)[O-])(C)C
InChI:   InChI=1/C12H18O7/c1-11(2)16-5-6(17-11)8-10(15-7(5)9(13)14)19-12(3,4)18-8/h5-8,10H,1-4H3,(H,13,14)/p-1/t5-,6-,7-,8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=93.4166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.261 g/mol  logS: -2.30804  SlogP: -0.8672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198232  Sterimol/B1: 2.20117  Sterimol/B2: 2.87696  Sterimol/B3: 4.96398
  Sterimol/B4: 7.31734  Sterimol/L: 12.4775 
 
 Surface and Volume Properties
  Accessible surface: 467.992  Positive charged surface: 277.377  Negative charged surface: 190.615  Volume: 236.875
  Hydrophobic surface: 249.308  Hydrophilic surface: 218.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00321561
ASINEX-ZINC04247197