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PUBCHEM-ZINC06067399

 MMsINC code: MMs03520342
Type: Neutral
Formula: C9H14O8
SMILES:   O1C(O)C(O)C2OC(OC2C1CO)(C(O)=O)C
InChI:   InChI=1/C9H14O8/c1-9(8(13)14)16-5-3(2-10)15-7(12)4(11)6(5)17-9/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=81.3306 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: 0.194325  Sterimol/B1: 2.27427  Sterimol/B2: 4.3108  Sterimol/B3: 5.07739
  Sterimol/B4: 5.53792  Sterimol/L: 11.128 
 
 Surface and Volume Properties
  Accessible surface: 422.692  Positive charged surface: 287.63  Negative charged surface: 135.062  Volume: 199.625
  Hydrophobic surface: 146.813  Hydrophilic surface: 275.879
 
 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


MMs03520343
PUBCHEM-ZINC06067399