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CHEMBRIDGE-ZINC00086256

 MMsINC code: MMs00586965
Type: Neutral
Formula: C13H11BrO5
SMILES:   Brc1cc2oc(C)c(c2cc1OC(=O)C)C(OC)=O
InChI:   InChI=1/C13H11BrO5/c1-6-12(13(16)17-3)8-4-11(19-7(2)15)9(14)5-10(8)18-6/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.13 g/mol  logS: -4.96924  SlogP: 3.21562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374018  Sterimol/B1: 2.94708  Sterimol/B2: 3.40298  Sterimol/B3: 3.55993
  Sterimol/B4: 6.84588  Sterimol/L: 13.3193 
 
 Surface and Volume Properties
  Accessible surface: 510.612  Positive charged surface: 260.719  Negative charged surface: 244.33  Volume: 251
  Hydrophobic surface: 426.268  Hydrophilic surface: 84.344
 
 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.