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ENAMINE-ZINC03341380

 MMsINC code: MMs01383315
Type: Neutral
Formula: C12H7BrCl2O3
SMILES:   Brc1oc(cc1)C(OCc1ccc(Cl)cc1Cl)=O
InChI:   InChI=1/C12H7BrCl2O3/c13-11-4-3-10(18-11)12(16)17-6-7-1-2-8(14)5-9(7)15/h1-5H,6H2

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Potential Energy
Epot(MMFF94)=34.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.995 g/mol  logS: -6.15631  SlogP: 4.9723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00513521  Sterimol/B1: 2.37429  Sterimol/B2: 2.37581  Sterimol/B3: 3.68496
  Sterimol/B4: 6.53203  Sterimol/L: 15.2785 
 
 Surface and Volume Properties
  Accessible surface: 510.476  Positive charged surface: 156.1  Negative charged surface: 354.376  Volume: 252.375
  Hydrophobic surface: 460.399  Hydrophilic surface: 50.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.