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PUBCHEM-ZINC05423884

 MMsINC code: MMs03265525
Type: Tautomer
Formula: C12H14O3
SMILES:   O=C1C(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/h4,6,9H,5H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.241 g/mol  logS: -2.67853  SlogP: 1.6261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0863831  Sterimol/B1: 2.3397  Sterimol/B2: 2.44695  Sterimol/B3: 3.77495
  Sterimol/B4: 5.99397  Sterimol/L: 12.3674 
 
 Surface and Volume Properties
  Accessible surface: 424.062  Positive charged surface: 225.609  Negative charged surface: 198.453  Volume: 205
  Hydrophobic surface: 297.258  Hydrophilic surface: 126.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03265524
PUBCHEM-ZINC05423884