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OAKWOOD-ZINC04243637

 MMsINC code: MMs02548816
Type: Tautomer
Formula: C10H7F3O2
SMILES:   Fc1ccc(cc1)C(=O)CC(=O)C(F)F
InChI:   InChI=1/C10H7F3O2/c11-7-3-1-6(2-4-7)8(14)5-9(15)10(12)13/h1-4,10H,5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.158 g/mol  logS: -2.72615  SlogP: 2.6526  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0181177  Sterimol/B1: 2.33356  Sterimol/B2: 2.53933  Sterimol/B3: 2.56841
  Sterimol/B4: 5.25377  Sterimol/L: 13.0783 
 
 Surface and Volume Properties
  Accessible surface: 377.657  Positive charged surface: 163.517  Negative charged surface: 214.14  Volume: 172.625
  Hydrophobic surface: 237.831  Hydrophilic surface: 139.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02548815
OAKWOOD-ZINC04243637