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ENAMINE-ZINC03182567

 MMsINC code: MMs01298164
Type: Neutral
Formula: C13H8BrCl2NO2
SMILES:   Brc1oc(cc1)\C=C\C(=O)Nc1cc(Cl)ccc1Cl
InChI:   InChI=1/C13H8BrCl2NO2/c14-12-5-2-9(19-12)3-6-13(18)17-11-7-8(15)1-4-10(11)16/h1-7H,(H,17,18)/b6-3+

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Potential Energy
Epot(MMFF94)=41.0122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.022 g/mol  logS: -6.48249  SlogP: 5.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00776124  Sterimol/B1: 2.61418  Sterimol/B2: 2.85771  Sterimol/B3: 4.62102
  Sterimol/B4: 5.40217  Sterimol/L: 16.2651 
 
 Surface and Volume Properties
  Accessible surface: 534.842  Positive charged surface: 165.112  Negative charged surface: 369.73  Volume: 268.125
  Hydrophobic surface: 492.152  Hydrophilic surface: 42.69
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.