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CHEMBRIDGE-ZINC00240798

 MMsINC code: MMs00597615
Type: Neutral
Formula: C11H7BrClNO2
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(Cl)ccc1
InChI:   InChI=1/C11H7BrClNO2/c12-10-5-4-9(16-10)11(15)14-8-3-1-2-7(13)6-8/h1-6H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6834 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: 0.0148777  Sterimol/B1: 2.16077  Sterimol/B2: 3.11656  Sterimol/B3: 3.14659
  Sterimol/B4: 5.9257  Sterimol/L: 14.3278 
 
 Surface and Volume Properties
  Accessible surface: 458.343  Positive charged surface: 164.063  Negative charged surface: 294.28  Volume: 222
  Hydrophobic surface: 406.805  Hydrophilic surface: 51.538
 
 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.