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CHEMDIV-ZINC02030558

 MMsINC code: MMs00869986
Type: Neutral
Formula: C20H12BrClFNO2
SMILES:   Brc1cc(C(=O)c2ccccc2Cl)c(NC(=O)c2ccccc2F)cc1
InChI:   InChI=1/C20H12BrClFNO2/c21-12-9-10-18(24-20(26)14-6-2-4-8-17(14)23)15(11-12)19(25)13-5-1-3-7-16(13)22/h1-11H,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.676 g/mol  logS: -7.54734  SlogP: 5.7249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173844  Sterimol/B1: 3.2498  Sterimol/B2: 5.71521  Sterimol/B3: 6.09482
  Sterimol/B4: 6.15786  Sterimol/L: 15.2721 
 
 Surface and Volume Properties
  Accessible surface: 598.768  Positive charged surface: 226.464  Negative charged surface: 372.304  Volume: 341
  Hydrophobic surface: 554.477  Hydrophilic surface: 44.291
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.