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PUBCHEM-ZINC02963287

 MMsINC code: MMs02968111
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)=72.623 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: 0.251006  Sterimol/B1: 2.89591  Sterimol/B2: 4.12102  Sterimol/B3: 4.36871
  Sterimol/B4: 6.34717  Sterimol/L: 11.1719 
 
 Surface and Volume Properties
  Accessible surface: 457.921  Positive charged surface: 316.552  Negative charged surface: 141.369  Volume: 245.5
  Hydrophobic surface: 302.768  Hydrophilic surface: 155.153
 
 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