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PUBCHEM-ZINC05131860

 MMsINC code: MMs03206764
Type: Ionized
Formula: C8H13O8-
SMILES:   O1C(O)(CC(=O)[O-])C(O)C(O)C(O)C1CO
InChI:   InChI=1/C8H14O8/c9-2-3-5(12)6(13)7(14)8(15,16-3)1-4(10)11/h3,5-7,9,12-15H,1-2H2,(H,10,11)/p-1/t3-,5-,6+,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=29.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.184 g/mol  logS: 0.93651  SlogP: -4.7112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205439  Sterimol/B1: 2.66068  Sterimol/B2: 2.92865  Sterimol/B3: 3.78201
  Sterimol/B4: 6.82276  Sterimol/L: 11.1193 
 
 Surface and Volume Properties
  Accessible surface: 384.381  Positive charged surface: 234.057  Negative charged surface: 150.323  Volume: 187.875
  Hydrophobic surface: 128.548  Hydrophilic surface: 255.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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:


MMs03206763
PUBCHEM-ZINC05131860