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OAKWOOD-ZINC04245002

 MMsINC code: MMs02549670
Type: Neutral
Formula: C7H5F3INO
SMILES:   Ic1cc(OC(F)(F)F)c(N)cc1
InChI:   InChI=1/C7H5F3INO/c8-7(9,10)13-6-3-4(11)1-2-5(6)12/h1-3H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.021 g/mol  logS: -3.28661  SlogP: 3.1919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353576  Sterimol/B1: 2.63671  Sterimol/B2: 2.63942  Sterimol/B3: 5.21072
  Sterimol/B4: 5.34622  Sterimol/L: 9.9508 
 
 Surface and Volume Properties
  Accessible surface: 372.67  Positive charged surface: 117.665  Negative charged surface: 255.005  Volume: 166.5
  Hydrophobic surface: 199.983  Hydrophilic surface: 172.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.