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ALFAAESAR-ZINC05239830

 MMsINC code: MMs00025773
Type: Ionized
Formula: C9H13O6-
SMILES:   O1C(C2OC(OC2C1OC)(C)C)C(=O)[O-]
InChI:   InChI=1/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/p-1/t4-,5+,6-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.197 g/mol  logS: -1.30618  SlogP: -1.3723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165338  Sterimol/B1: 2.23824  Sterimol/B2: 2.76337  Sterimol/B3: 4.09938
  Sterimol/B4: 6.23838  Sterimol/L: 11.2697 
 
 Surface and Volume Properties
  Accessible surface: 395.256  Positive charged surface: 260.353  Negative charged surface: 134.903  Volume: 189.625
  Hydrophobic surface: 236.235  Hydrophilic surface: 159.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00025772
ALFAAESAR-ZINC05239830