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CHEMBRIDGE-ZINC00290599

 MMsINC code: MMs00602018
Type: Neutral
Formula: C11H7BrClNO2
SMILES:   Brc1oc(cc1)C(=O)Nc1ccccc1Cl
InChI:   InChI=1/C11H7BrClNO2/c12-10-6-5-9(16-10)11(15)14-8-4-2-1-3-7(8)13/h1-6H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.539 g/mol  logS: -5.24238  SlogP: 3.9478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146078  Sterimol/B1: 2.47232  Sterimol/B2: 2.50828  Sterimol/B3: 2.79107
  Sterimol/B4: 6.16326  Sterimol/L: 14.2901 
 
 Surface and Volume Properties
  Accessible surface: 457.463  Positive charged surface: 162.858  Negative charged surface: 294.605  Volume: 221.75
  Hydrophobic surface: 413.488  Hydrophilic surface: 43.975
 
 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.