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PUBCHEM-ZINC02963287

 MMsINC code: MMs02968113
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/h7,9,15H,1,8H2,2-6H3/b12-10-

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Potential Energy
Epot(MMFF94)=92.0386 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: 0.163728  Sterimol/B1: 2.51756  Sterimol/B2: 3.54855  Sterimol/B3: 4.62214
  Sterimol/B4: 5.80611  Sterimol/L: 11.9217 
 
 Surface and Volume Properties
  Accessible surface: 451.507  Positive charged surface: 309.807  Negative charged surface: 141.7  Volume: 243.875
  Hydrophobic surface: 293.803  Hydrophilic surface: 157.704
 
 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