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PUBCHEM-ZINC06067396

 MMsINC code: MMs03520336
Type: Neutral
Formula: C9H14O8
SMILES:   O1C(C(O)C(O)C1O)C1OC(OC1)(C(O)=O)C
InChI:   InChI=1/C9H14O8/c1-9(8(13)14)15-2-3(17-9)6-4(10)5(11)7(12)16-6/h3-7,10-12H,2H2,1H3,(H,13,14)/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)=87.5732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.203 g/mol  logS: 0.03174  SlogP: -2.3584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2274  Sterimol/B1: 2.43977  Sterimol/B2: 2.82952  Sterimol/B3: 4.83764
  Sterimol/B4: 4.8687  Sterimol/L: 11.4468 
 
 Surface and Volume Properties
  Accessible surface: 426.329  Positive charged surface: 307.367  Negative charged surface: 118.962  Volume: 201.75
  Hydrophobic surface: 164.186  Hydrophilic surface: 262.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03520337
PUBCHEM-ZINC06067396