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APOLLO-ZINC00028452

 MMsINC code: MMs00042095
Type: Neutral
Formula: C9H12O6
SMILES:   O1C(C(=O)C(O)C1=O)C1OC(OC1)(C)C
InChI:   InChI=1/C9H12O6/c1-9(2)13-3-4(15-9)7-5(10)6(11)8(12)14-7/h4,6-7,11H,3H2,1-2H3/t4-,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=46.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.189 g/mol  logS: -1.42086  SlogP: -1.0067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250669  Sterimol/B1: 2.68016  Sterimol/B2: 3.70963  Sterimol/B3: 4.33769
  Sterimol/B4: 4.88183  Sterimol/L: 10.816 
 
 Surface and Volume Properties
  Accessible surface: 393.221  Positive charged surface: 247.969  Negative charged surface: 145.253  Volume: 184.875
  Hydrophobic surface: 194.289  Hydrophilic surface: 198.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.