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CHEMDIV-ZINC00240867

 MMsINC code: MMs00845270
Type: Neutral
Formula: C13H11BrO4
SMILES:   Brc1oc(cc1)C(Oc1ccc(OCC)cc1)=O
InChI:   InChI=1/C13H11BrO4/c1-2-16-9-3-5-10(6-4-9)17-13(15)11-7-8-12(14)18-11/h3-8H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.131 g/mol  logS: -5.02975  SlogP: 3.66  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359747  Sterimol/B1: 3.09108  Sterimol/B2: 3.72994  Sterimol/B3: 3.74072
  Sterimol/B4: 4.04925  Sterimol/L: 17.5246 
 
 Surface and Volume Properties
  Accessible surface: 512.807  Positive charged surface: 247.637  Negative charged surface: 265.17  Volume: 245.375
  Hydrophobic surface: 436.82  Hydrophilic surface: 75.987
 
 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.