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PUBCHEM-ZINC04637990

 MMsINC code: MMs03144147
Type: Tautomer
Formula: C16H13FO3
SMILES:   Fc1ccc(cc1)/C(/O)=C/C(=O)c1ccc(cc1O)C
InChI:   InChI=1/C16H13FO3/c1-10-2-7-13(15(19)8-10)16(20)9-14(18)11-3-5-12(17)6-4-11/h2-9,18-19H,1H3/b14-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.275 g/mol  logS: -4.04454  SlogP: 3.62152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00434606  Sterimol/B1: 2.1688  Sterimol/B2: 2.50837  Sterimol/B3: 3.21029
  Sterimol/B4: 5.79197  Sterimol/L: 15.9075 
 
 Surface and Volume Properties
  Accessible surface: 494.281  Positive charged surface: 256.586  Negative charged surface: 237.695  Volume: 250.125
  Hydrophobic surface: 395.616  Hydrophilic surface: 98.665
 
 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:


MMs03144144
PUBCHEM-ZINC04637990