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CHEMBRIDGE-ZINC00243146

 MMsINC code: MMs00597873
Type: Neutral
Formula: C14H11BrClNO
SMILES:   Brc1cc(C(=O)c2ccccc2Cl)c(NC)cc1
InChI:   InChI=1/C14H11BrClNO/c1-17-13-7-6-9(15)8-11(13)14(18)10-4-2-3-5-12(10)16/h2-8,17H,1H3

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Potential Energy
Epot(MMFF94)=82.8956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.605 g/mol  logS: -5.07883  SlogP: 4.3752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186744  Sterimol/B1: 2.29416  Sterimol/B2: 4.08002  Sterimol/B3: 4.59324
  Sterimol/B4: 8.60626  Sterimol/L: 12.3636 
 
 Surface and Volume Properties
  Accessible surface: 484.263  Positive charged surface: 216.116  Negative charged surface: 268.147  Volume: 259.25
  Hydrophobic surface: 451.541  Hydrophilic surface: 32.722
 
 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.