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CHEMDIV-ZINC00056550

 MMsINC code: MMs00830153
Type: Tautomer
Formula: C12H16O3
SMILES:   O(C)c1cc(OC)c(OC)cc1\C=C/C
InChI:   InChI=1/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.64966  SlogP: 2.7455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080092  Sterimol/B1: 2.25581  Sterimol/B2: 3.85174  Sterimol/B3: 4.09773
  Sterimol/B4: 6.47242  Sterimol/L: 10.8969 
 
 Surface and Volume Properties
  Accessible surface: 432.6  Positive charged surface: 348.447  Negative charged surface: 84.1529  Volume: 212.75
  Hydrophobic surface: 392.598  Hydrophilic surface: 40.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00830152
CHEMDIV-ZINC00056550