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APOLLO-ZINC02158727

 MMsINC code: MMs00050778
Type: Neutral
Formula: C13H22O6
SMILES:   O(C(=O)C(C(CC(OC)=O)(C)C)CCC(OC)=O)C
InChI:   InChI=1/C13H22O6/c1-13(2,8-11(15)18-4)9(12(16)19-5)6-7-10(14)17-3/h9H,6-8H2,1-5H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=81.2179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.313 g/mol  logS: -1.76935  SlogP: 1.3181  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0665878  Sterimol/B1: 1.969  Sterimol/B2: 3.53016  Sterimol/B3: 4.66194
  Sterimol/B4: 6.1665  Sterimol/L: 16.9468 
 
 Surface and Volume Properties
  Accessible surface: 522.42  Positive charged surface: 420.1  Negative charged surface: 102.32  Volume: 263.5
  Hydrophobic surface: 406.53  Hydrophilic surface: 115.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.