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PUBCHEM-ZINC02963287

 MMsINC code: MMs02968112
Type: Tautomer
Formula: C13H22O3
SMILES:   O(C(C(=O)\C(=C(\O)/C(C)C)\CC=C)(C)C)C
InChI:   InChI=1/C13H22O3/c1-7-8-10(11(14)9(2)3)12(15)13(4,5)16-6/h7,9,14H,1,8H2,2-6H3/b11-10-

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Potential Energy
Epot(MMFF94)=74.0248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.316 g/mol  logS: -2.32439  SlogP: 3.0247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.205251  Sterimol/B1: 3.14388  Sterimol/B2: 3.6981  Sterimol/B3: 4.78755
  Sterimol/B4: 5.89197  Sterimol/L: 11.7458 
 
 Surface and Volume Properties
  Accessible surface: 460.612  Positive charged surface: 315.153  Negative charged surface: 145.458  Volume: 244.625
  Hydrophobic surface: 304.324  Hydrophilic surface: 156.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02968110
PUBCHEM-ZINC02963287