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MDPI-ZINC03844949

 MMsINC code: MMs02178237
Type: Neutral
Formula: C14H12Br2O4
SMILES:   Br\C(=C/c1cc(ccc1)\C=C(\Br)/C(OC)=O)\C(OC)=O
InChI:   InChI=1/C14H12Br2O4/c1-19-13(17)11(15)7-9-4-3-5-10(6-9)8-12(16)14(18)20-2/h3-8H,1-2H3/b11-7-,12-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.054 g/mol  logS: -5.47814  SlogP: 3.722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020257  Sterimol/B1: 2.4784  Sterimol/B2: 2.97534  Sterimol/B3: 3.46864
  Sterimol/B4: 7.83991  Sterimol/L: 17.3447 
 
 Surface and Volume Properties
  Accessible surface: 555.791  Positive charged surface: 300.99  Negative charged surface: 254.801  Volume: 291.25
  Hydrophobic surface: 476.871  Hydrophilic surface: 78.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.