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PUBCHEM-ZINC00058179

 MMsINC code: MMs02630879
Type: Neutral
Formula: C8H10O7
SMILES:   O1CCC(=O)CC(O)(C(O)=O)C1C(O)=O
InChI:   InChI=1/C8H10O7/c9-4-1-2-15-5(6(10)11)8(14,3-4)7(12)13/h5,14H,1-3H2,(H,10,11)(H,12,13)/t5-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=75.9707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.161 g/mol  logS: 0.23365  SlogP: -1.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.432612  Sterimol/B1: 3.50533  Sterimol/B2: 3.58166  Sterimol/B3: 4.07452
  Sterimol/B4: 4.40219  Sterimol/L: 9.96309 
 
 Surface and Volume Properties
  Accessible surface: 360.771  Positive charged surface: 227.131  Negative charged surface: 133.64  Volume: 169.375
  Hydrophobic surface: 131.407  Hydrophilic surface: 229.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02630880
PUBCHEM-ZINC00058179