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APOLLO-ZINC01403122

 MMsINC code: MMs00049200
Type: Neutral
Formula: C21H13BrFNO
SMILES:   Brc1ccc(cc1)C(C#N)c1ccc(cc1)C(=O)c1ccc(F)cc1
InChI:   InChI=1/C21H13BrFNO/c22-18-9-5-15(6-10-18)20(13-24)14-1-3-16(4-2-14)21(25)17-7-11-19(23)12-8-17/h1-12,20H/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.243 g/mol  logS: -6.89792  SlogP: 5.47468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110494  Sterimol/B1: 2.60264  Sterimol/B2: 5.07422  Sterimol/B3: 5.23939
  Sterimol/B4: 6.93541  Sterimol/L: 16.3549 
 
 Surface and Volume Properties
  Accessible surface: 590.251  Positive charged surface: 234.307  Negative charged surface: 355.944  Volume: 330
  Hydrophobic surface: 491.493  Hydrophilic surface: 98.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.