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AURORAFEINCHEMIE-ZINC06660094

 MMsINC code: MMs00477236
Type: Tautomer
Formula: C14H20O5
SMILES:   O=C1\C(=C(\O)/CCC)\C(=O)CC(C)(C)C1C(OC)=O
InChI:   InChI=1/C14H20O5/c1-5-6-8(15)10-9(16)7-14(2,3)11(12(10)17)13(18)19-4/h11,15H,5-7H2,1-4H3/b10-8-/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=62.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.309 g/mol  logS: -2.5947  SlogP: 1.9559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.228362  Sterimol/B1: 2.2397  Sterimol/B2: 4.25886  Sterimol/B3: 5.70412
  Sterimol/B4: 6.40693  Sterimol/L: 12.6502 
 
 Surface and Volume Properties
  Accessible surface: 476.877  Positive charged surface: 315.918  Negative charged surface: 160.96  Volume: 257.875
  Hydrophobic surface: 318.592  Hydrophilic surface: 158.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00477233
AURORAFEINCHEMIE-ZINC06660094