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SIAL-ZINC02555260

 MMsINC code: MMs03914487
Type: Neutral
Formula: C9H14O6
SMILES:   O1C(C(O)C(O)C1=O)C1OC(OC1)(C)C
InChI:   InChI=1/C9H14O6/c1-9(2)13-3-4(15-9)7-5(10)6(11)8(12)14-7/h4-7,10-11H,3H2,1-2H3/t4-,5+,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=71.0975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.205 g/mol  logS: -0.88697  SlogP: -1.2149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251588  Sterimol/B1: 2.50168  Sterimol/B2: 2.58273  Sterimol/B3: 5.04784
  Sterimol/B4: 5.30956  Sterimol/L: 11.1439 
 
 Surface and Volume Properties
  Accessible surface: 399.725  Positive charged surface: 290.199  Negative charged surface: 109.525  Volume: 189.25
  Hydrophobic surface: 214.726  Hydrophilic surface: 184.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.