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PUBCHEM-ZINC06491133

 MMsINC code: MMs03764770
Type: Ionized
Formula: C9H13O8-
SMILES:   O1C2C(OC(OC2)(C(=O)[O-])C)C(O)C(O)C1O
InChI:   InChI=1/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/p-1/t3-,4-,5+,6-,7+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.195 g/mol  logS: -0.22871  SlogP: -3.6931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19037  Sterimol/B1: 2.50367  Sterimol/B2: 4.1735  Sterimol/B3: 4.59845
  Sterimol/B4: 4.89466  Sterimol/L: 10.8866 
 
 Surface and Volume Properties
  Accessible surface: 399.928  Positive charged surface: 251.579  Negative charged surface: 148.349  Volume: 196.5
  Hydrophobic surface: 170.095  Hydrophilic surface: 229.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 6
 
 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:


MMs03764769
PUBCHEM-ZINC06491133