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CHEMDIV-ZINC00243145

 MMsINC code: MMs00845481
Type: Neutral
Formula: C14H11BrClNO
SMILES:   Brc1cc(C(=O)c2ccc(Cl)cc2)c(NC)cc1
InChI:   InChI=1/C14H11BrClNO/c1-17-13-7-4-10(15)8-12(13)14(18)9-2-5-11(16)6-3-9/h2-8,17H,1H3

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Potential Energy
Epot(MMFF94)=73.6395 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: 0.176665  Sterimol/B1: 2.29303  Sterimol/B2: 3.73327  Sterimol/B3: 4.44948
  Sterimol/B4: 8.60162  Sterimol/L: 13.2095 
 
 Surface and Volume Properties
  Accessible surface: 495.031  Positive charged surface: 209.206  Negative charged surface: 285.825  Volume: 262.375
  Hydrophobic surface: 452.963  Hydrophilic surface: 42.068
 
 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.