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ENAMINE-ZINC06589049

MMsINC code: MMs01680071

Type: Neutral
Formula: C15H9BrCl2O4
SMILES:   Brc1cc(ccc1)C(=O)COC(=O)c1cc(Cl)c(O)c(Cl)c1
InChI:   InChI=1/C15H9BrCl2O4/c16-10-3-1-2-8(4-10)13(19)7-22-15(21)9-5-11(17)14(20)12(18)6-9/h1-6,20H,7H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.1131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.043 g/mol  logS: -6.06288  SlogP: 4.5012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00381442  Sterimol/B1: 2.35434  Sterimol/B2: 2.39554  Sterimol/B3: 3.85361
  Sterimol/B4: 6.30555  Sterimol/L: 17.1705 
 
 Surface and Volume Properties
  Accessible surface: 576.418  Positive charged surface: 197.392  Negative charged surface: 379.027  Volume: 299
  Hydrophobic surface: 464.099  Hydrophilic surface: 112.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.