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ASINEX-ZINC00294576

 MMsINC code: MMs00111664
Type: Neutral
Formula: C15H22O5
SMILES:   O(C)C=1CC(C)(C)C(C(OC)=O)C(=O)C=1C(=O)CCC
InChI:   InChI=1/C15H22O5/c1-6-7-9(16)11-10(19-4)8-15(2,3)12(13(11)17)14(18)20-5/h12H,6-8H2,1-5H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=67.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.336 g/mol  logS: -3.00703  SlogP: 2.0443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.296611  Sterimol/B1: 3.90968  Sterimol/B2: 5.09944  Sterimol/B3: 5.44658
  Sterimol/B4: 5.55776  Sterimol/L: 13.6024 
 
 Surface and Volume Properties
  Accessible surface: 514.457  Positive charged surface: 392.476  Negative charged surface: 121.981  Volume: 277.375
  Hydrophobic surface: 392.544  Hydrophilic surface: 121.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.