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MAYBRIDGE-ZINC03119777

 MMsINC code: MMs02160462
Type: Neutral
Formula: C16H7BrF4O3
SMILES:   Brc1ccc(OC(=O)c2c3c(oc2C)c(F)c(F)c(F)c3F)cc1
InChI:   InChI=1/C16H7BrF4O3/c1-6-9(16(22)24-8-4-2-7(17)3-5-8)10-11(18)12(19)13(20)14(21)15(10)23-6/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.125 g/mol  logS: -7.52797  SlogP: 5.27932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199064  Sterimol/B1: 2.27721  Sterimol/B2: 2.98982  Sterimol/B3: 2.99746
  Sterimol/B4: 8.17352  Sterimol/L: 16.6 
 
 Surface and Volume Properties
  Accessible surface: 538.296  Positive charged surface: 183.613  Negative charged surface: 349.119  Volume: 280.375
  Hydrophobic surface: 495.859  Hydrophilic surface: 42.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.