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IBS-ZINC01066326

MMsINC code: MMs01760665

Type: Neutral
Formula: C19H11BrO5
SMILES:   Brc1cc(\C=C/2\Oc3c(c4OC(=O)C=C(c4cc3)C)C\2=O)c(O)cc1
InChI:   InChI=1/C19H11BrO5/c1-9-6-16(22)25-19-12(9)3-5-14-17(19)18(23)15(24-14)8-10-7-11(20)2-4-13(10)21/h2-8,21H,1H3/b15-8-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.196 g/mol  logS: -6.99345  SlogP: 4.0932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00777964  Sterimol/B1: 2.4101  Sterimol/B2: 2.84484  Sterimol/B3: 4.42664
  Sterimol/B4: 6.44209  Sterimol/L: 16.5878 
 
 Surface and Volume Properties
  Accessible surface: 571.901  Positive charged surface: 262.934  Negative charged surface: 308.967  Volume: 311.75
  Hydrophobic surface: 422.211  Hydrophilic surface: 149.69
 
 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.