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CHEMBRIDGE-ZINC00067134

 MMsINC code: MMs00585659
Type: Neutral
Formula: C13H11BrO5
SMILES:   Brc1cc2oc(C)c(c2c(C=O)c1O)C(OCC)=O
InChI:   InChI=1/C13H11BrO5/c1-3-18-13(17)10-6(2)19-9-4-8(14)12(16)7(5-15)11(9)10/h4-5,16H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.13 g/mol  logS: -4.58709  SlogP: 3.19852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0692492  Sterimol/B1: 2.0937  Sterimol/B2: 3.70787  Sterimol/B3: 4.62089
  Sterimol/B4: 7.04759  Sterimol/L: 14.4899 
 
 Surface and Volume Properties
  Accessible surface: 493.749  Positive charged surface: 245.568  Negative charged surface: 242.206  Volume: 249
  Hydrophobic surface: 345.392  Hydrophilic surface: 148.357
 
 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.