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CHEMBRIDGE-ZINC00309314

 MMsINC code: MMs00605890
Type: Neutral
Formula: C12H9BrClNO2
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(Cl)ccc1C
InChI:   InChI=1/C12H9BrClNO2/c1-7-2-3-8(14)6-9(7)15-12(16)10-4-5-11(13)17-10/h2-6H,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.566 g/mol  logS: -5.40285  SlogP: 4.25622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183057  Sterimol/B1: 2.04288  Sterimol/B2: 2.24096  Sterimol/B3: 3.25057
  Sterimol/B4: 7.7988  Sterimol/L: 14.092 
 
 Surface and Volume Properties
  Accessible surface: 485.1  Positive charged surface: 180.757  Negative charged surface: 304.342  Volume: 239
  Hydrophobic surface: 443.993  Hydrophilic surface: 41.107
 
 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.