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ENAMINE-ZINC03270484

 MMsINC code: MMs01342246
Type: Neutral
Formula: C13H10Br2O4
SMILES:   Brc1ccc(OCCOC(=O)c2oc(Br)cc2)cc1
InChI:   InChI=1/C13H10Br2O4/c14-9-1-3-10(4-2-9)17-7-8-18-13(16)11-5-6-12(15)19-11/h1-6H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.027 g/mol  logS: -5.85494  SlogP: 4.0404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483059  Sterimol/B1: 2.25897  Sterimol/B2: 4.64287  Sterimol/B3: 4.71638
  Sterimol/B4: 5.41317  Sterimol/L: 17.1438 
 
 Surface and Volume Properties
  Accessible surface: 560.889  Positive charged surface: 224.891  Negative charged surface: 335.998  Volume: 272.5
  Hydrophobic surface: 503.791  Hydrophilic surface: 57.098
 
 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.