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KEYORGANICS-ZINC04002962

 MMsINC code: MMs02115657
Type: Tautomer
Formula: C12H14O3
SMILES:   Oc1ccc(cc1)C\C(=C(\O)/C)\C(=O)C
InChI:   InChI=1/C12H14O3/c1-8(13)12(9(2)14)7-10-3-5-11(15)6-4-10/h3-6,13,15H,7H2,1-2H3/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.241 g/mol  logS: -1.59352  SlogP: 2.35567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128734  Sterimol/B1: 2.50136  Sterimol/B2: 2.89162  Sterimol/B3: 4.57238
  Sterimol/B4: 5.87724  Sterimol/L: 11.8202 
 
 Surface and Volume Properties
  Accessible surface: 422.297  Positive charged surface: 258.288  Negative charged surface: 164.008  Volume: 206.375
  Hydrophobic surface: 310.633  Hydrophilic surface: 111.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02115656
KEYORGANICS-ZINC04002962