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CHEMBRIDGE-ZINC01054906

 MMsINC code: MMs00654294
Type: Neutral
Formula: C11H7BrClNO2
SMILES:   Brc1cc(Cl)c(NC(=O)c2occc2)cc1
InChI:   InChI=1/C11H7BrClNO2/c12-7-3-4-9(8(13)6-7)14-11(15)10-2-1-5-16-10/h1-6H,(H,14,15)

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Potential Energy
Epot(MMFF94)=46.8539 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: 0.0137103  Sterimol/B1: 2.28467  Sterimol/B2: 2.66623  Sterimol/B3: 3.42679
  Sterimol/B4: 5.25376  Sterimol/L: 15.1208 
 
 Surface and Volume Properties
  Accessible surface: 451.741  Positive charged surface: 150.991  Negative charged surface: 300.75  Volume: 222.125
  Hydrophobic surface: 405.962  Hydrophilic surface: 45.779
 
 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.