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ENAMINE-ZINC03888495

 MMsINC code: MMs01529541
Type: Tautomer
Formula: C11H8F2O4
SMILES:   Fc1ccc(F)cc1C(=O)\C=C(\O)/C(OC)=O
InChI:   InChI=1/C11H8F2O4/c1-17-11(16)10(15)5-9(14)7-4-6(12)2-3-8(7)13/h2-5,15H,1H3/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.177 g/mol  logS: -2.86782  SlogP: 1.7624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0194999  Sterimol/B1: 2.3887  Sterimol/B2: 2.71732  Sterimol/B3: 3.54242
  Sterimol/B4: 6.21178  Sterimol/L: 13.2657 
 
 Surface and Volume Properties
  Accessible surface: 420.752  Positive charged surface: 227.078  Negative charged surface: 193.674  Volume: 198
  Hydrophobic surface: 313.981  Hydrophilic surface: 106.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01529539
ENAMINE-ZINC03888495