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CHEMBLOCK-ZINC00052493

MMsINC code: MMs00489782

Type: Neutral
Formula: C12H13FO2
SMILES:   Fc1ccc(cc1)C(O)C#CC(O)(C)C
InChI:   InChI=1/C12H13FO2/c1-12(2,15)8-7-11(14)9-3-5-10(13)6-4-9/h3-6,11,14-15H,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.6393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.232 g/mol  logS: -2.831  SlogP: 1.72891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14687  Sterimol/B1: 3.5215  Sterimol/B2: 3.88625  Sterimol/B3: 4.06252
  Sterimol/B4: 4.34164  Sterimol/L: 12.9258 
 
 Surface and Volume Properties
  Accessible surface: 444.411  Positive charged surface: 246.103  Negative charged surface: 198.308  Volume: 205.375
  Hydrophobic surface: 305.679  Hydrophilic surface: 138.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.