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OAKWOOD-ZINC04243209

 MMsINC code: MMs02548724
Type: Tautomer
Formula: C10H6F3IO2
SMILES:   Ic1ccc(cc1)/C(/O)=C\C(=O)C(F)(F)F
InChI:   InChI=1/C10H6F3IO2/c11-10(12,13)9(16)5-8(15)6-1-3-7(14)4-2-6/h1-5,15H/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.054 g/mol  logS: -3.9442  SlogP: 3.7414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133553  Sterimol/B1: 2.18693  Sterimol/B2: 3.59452  Sterimol/B3: 4.36948
  Sterimol/B4: 4.94675  Sterimol/L: 12.8693 
 
 Surface and Volume Properties
  Accessible surface: 425.466  Positive charged surface: 125.446  Negative charged surface: 300.019  Volume: 204.25
  Hydrophobic surface: 255.066  Hydrophilic surface: 170.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02548720
OAKWOOD-ZINC04243209