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CHEMBRIDGE-ZINC02891741

 MMsINC code: MMs00736877
Type: Neutral
Formula: C21H13Br2ClFNO3
SMILES:   Brc1cc(Br)cc(CNC(=O)c2ccccc2Cl)c1OC(=O)c1ccc(F)cc1
InChI:   InChI=1/C21H13Br2ClFNO3/c22-14-9-13(11-26-20(27)16-3-1-2-4-18(16)24)19(17(23)10-14)29-21(28)12-5-7-15(25)8-6-12/h1-10H,11H2,(H,26,27)

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Potential Energy
Epot(MMFF94)=94.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.598 g/mol  logS: -8.62302  SlogP: 6.4197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16084  Sterimol/B1: 3.14082  Sterimol/B2: 6.25855  Sterimol/B3: 6.82571
  Sterimol/B4: 8.95617  Sterimol/L: 14.0427 
 
 Surface and Volume Properties
  Accessible surface: 691.571  Positive charged surface: 236.436  Negative charged surface: 455.134  Volume: 393.875
  Hydrophobic surface: 641.869  Hydrophilic surface: 49.702
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.