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CHEMBRIDGE-ZINC00046254

 MMsINC code: MMs00584736
Type: Neutral
Formula: C11H7BrClNO2
SMILES:   Brc1ccc(NC(=O)c2occc2)cc1Cl
InChI:   InChI=1/C11H7BrClNO2/c12-8-4-3-7(6-9(8)13)14-11(15)10-2-1-5-16-10/h1-6H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.539 g/mol  logS: -4.93112  SlogP: 3.9478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162627  Sterimol/B1: 2.41134  Sterimol/B2: 2.78189  Sterimol/B3: 4.19908
  Sterimol/B4: 4.47749  Sterimol/L: 15.1168 
 
 Surface and Volume Properties
  Accessible surface: 448.371  Positive charged surface: 160.351  Negative charged surface: 288.02  Volume: 222.125
  Hydrophobic surface: 394.414  Hydrophilic surface: 53.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.