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KEYORGANICS-ZINC04002962

 MMsINC code: MMs02115658
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)=72.4707 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: 0.126027  Sterimol/B1: 2.10103  Sterimol/B2: 3.03404  Sterimol/B3: 3.43736
  Sterimol/B4: 7.24657  Sterimol/L: 11.554 
 
 Surface and Volume Properties
  Accessible surface: 401.412  Positive charged surface: 232.538  Negative charged surface: 168.874  Volume: 202.875
  Hydrophobic surface: 272.801  Hydrophilic surface: 128.611
 
 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