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CHEMBRIDGE-ZINC01231210

 MMsINC code: MMs00692468
Type: Neutral
Formula: C20H11BrO3
SMILES:   Brc1ccc(cc1)-c1oc(cc1)C=C1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C20H11BrO3/c21-13-7-5-12(6-8-13)18-10-9-14(24-18)11-17-19(22)15-3-1-2-4-16(15)20(17)23/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.209 g/mol  logS: -7.66399  SlogP: 5.1717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00175678  Sterimol/B1: 2.25901  Sterimol/B2: 2.37833  Sterimol/B3: 4.35858
  Sterimol/B4: 7.1621  Sterimol/L: 16.4507 
 
 Surface and Volume Properties
  Accessible surface: 565.407  Positive charged surface: 248.537  Negative charged surface: 316.87  Volume: 312.625
  Hydrophobic surface: 502.691  Hydrophilic surface: 62.716
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.