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CHEMDIV-ZINC02026516

 MMsINC code: MMs00869867
Type: Neutral
Formula: C20H11BrClF2NO2
SMILES:   Brc1cc(C(=O)c2ccccc2Cl)c(NC(=O)c2cc(F)c(F)cc2)cc1
InChI:   InChI=1/C20H11BrClF2NO2/c21-12-6-8-18(25-20(27)11-5-7-16(23)17(24)9-11)14(10-12)19(26)13-3-1-2-4-15(13)22/h1-10H,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.666 g/mol  logS: -7.84232  SlogP: 5.864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17249  Sterimol/B1: 2.53613  Sterimol/B2: 4.02863  Sterimol/B3: 6.43168
  Sterimol/B4: 8.19366  Sterimol/L: 15.5946 
 
 Surface and Volume Properties
  Accessible surface: 606.221  Positive charged surface: 211.938  Negative charged surface: 394.283  Volume: 345.25
  Hydrophobic surface: 559.66  Hydrophilic surface: 46.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.