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PHARMEK-ZINC01897544

 MMsINC code: MMs02624054
Type: Neutral
Formula: C18H11BrClNO2
SMILES:   Br\C(=C\c1ccccc1)\C=C/1\N=C(OC\1=O)c1ccccc1Cl
InChI:   InChI=1/C18H11BrClNO2/c19-13(10-12-6-2-1-3-7-12)11-16-18(22)23-17(21-16)14-8-4-5-9-15(14)20/h1-11H/b13-10+,16-11+

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Potential Energy
Epot(MMFF94)=130.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.648 g/mol  logS: -7.4562  SlogP: 5.0722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503703  Sterimol/B1: 2.66821  Sterimol/B2: 3.26954  Sterimol/B3: 4.37175
  Sterimol/B4: 7.4411  Sterimol/L: 15.7685 
 
 Surface and Volume Properties
  Accessible surface: 570.841  Positive charged surface: 255.494  Negative charged surface: 315.346  Volume: 310.875
  Hydrophobic surface: 515.11  Hydrophilic surface: 55.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.