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APOLLO-ZINC02510729

 MMsINC code: MMs00052428
Type: Neutral
Formula: C15H10Br2F2O
SMILES:   BrC(C(Br)C(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChI:   InChI=1/C15H10Br2F2O/c16-13(9-1-5-11(18)6-2-9)14(17)15(20)10-3-7-12(19)8-4-10/h1-8,13-14H/t13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.048 g/mol  logS: -6.23471  SlogP: 5.5626  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.03865  Sterimol/B1: 3.00025  Sterimol/B2: 3.82063  Sterimol/B3: 4.57495
  Sterimol/B4: 5.73402  Sterimol/L: 14.7241 
 
 Surface and Volume Properties
  Accessible surface: 499.602  Positive charged surface: 171.083  Negative charged surface: 328.519  Volume: 280
  Hydrophobic surface: 344.285  Hydrophilic surface: 155.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.