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PUBCHEM-ZINC00558810

 MMsINC code: MMs02702777
Type: Neutral
Formula: C15H9BrClNO
SMILES:   Brc1cc(ccc1O)\C=C(\C#N)/c1ccc(Cl)cc1
InChI:   InChI=1/C15H9BrClNO/c16-14-8-10(1-6-15(14)19)7-12(9-18)11-2-4-13(17)5-3-11/h1-8,19H/b12-7+

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Potential Energy
Epot(MMFF94)=78.4233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.6 g/mol  logS: -5.48185  SlogP: 4.87228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797186  Sterimol/B1: 2.46284  Sterimol/B2: 4.19412  Sterimol/B3: 4.6015
  Sterimol/B4: 4.97619  Sterimol/L: 16.1083 
 
 Surface and Volume Properties
  Accessible surface: 507.033  Positive charged surface: 192.299  Negative charged surface: 314.734  Volume: 267.75
  Hydrophobic surface: 412.303  Hydrophilic surface: 94.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.