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ENAMINE-ZINC03488631

 MMsINC code: MMs01469861
Type: Neutral
Formula: C10H8BrF3N2O3
SMILES:   Brc1cc(cnc1)C(OCC(=O)NCC(F)(F)F)=O
InChI:   InChI=1/C10H8BrF3N2O3/c11-7-1-6(2-15-3-7)9(18)19-4-8(17)16-5-10(12,13)14/h1-3H,4-5H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.083 g/mol  logS: -2.85442  SlogP: 2.0993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128765  Sterimol/B1: 2.63791  Sterimol/B2: 2.63824  Sterimol/B3: 2.86024
  Sterimol/B4: 4.60976  Sterimol/L: 17.2899 
 
 Surface and Volume Properties
  Accessible surface: 495.092  Positive charged surface: 219.841  Negative charged surface: 275.251  Volume: 233.75
  Hydrophobic surface: 284.545  Hydrophilic surface: 210.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.