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SIAL-ZINC04831259

 MMsINC code: MMs03926456
Type: Neutral
Formula: C9H14O6
SMILES:   O1C(C2OC(OCC2OC1C)C)C(O)=O
InChI:   InChI=1/C9H14O6/c1-4-12-3-6-7(14-4)8(9(10)11)15-5(2)13-6/h4-8H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=32.5652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.205 g/mol  logS: -0.8705  SlogP: -0.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927678  Sterimol/B1: 2.67838  Sterimol/B2: 3.12591  Sterimol/B3: 4.3917
  Sterimol/B4: 5.65671  Sterimol/L: 12.1154 
 
 Surface and Volume Properties
  Accessible surface: 412.811  Positive charged surface: 300.217  Negative charged surface: 112.595  Volume: 189
  Hydrophobic surface: 245.542  Hydrophilic surface: 167.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03926457
SIAL-ZINC04831259