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PUBCHEM-ZINC05423884

 MMsINC code: MMs03265526
Type: Tautomer
Formula: C12H14O3
SMILES:   OC1=C(CC=C(C)C)C(=O)C(=O)C=C1C
InChI:   InChI=1/C12H14O3/c1-7(2)4-5-9-11(14)8(3)6-10(13)12(9)15/h4,6,14H,5H2,1-3H3

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Potential Energy
Epot(MMFF94)=47.8973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.241 g/mol  logS: -2.78019  SlogP: 2.2529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103533  Sterimol/B1: 2.65887  Sterimol/B2: 3.20774  Sterimol/B3: 3.39316
  Sterimol/B4: 5.99654  Sterimol/L: 12.5519 
 
 Surface and Volume Properties
  Accessible surface: 411.345  Positive charged surface: 247.145  Negative charged surface: 164.2  Volume: 204.25
  Hydrophobic surface: 293.271  Hydrophilic surface: 118.074
 
 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:


MMs03265524
PUBCHEM-ZINC05423884