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ENAMINE-ZINC03169465

 MMsINC code: MMs01293761
Type: Neutral
Formula: C13H8BrCl2NO2
SMILES:   Brc1oc(cc1)\C=C\C(=O)Nc1cc(Cl)cc(Cl)c1
InChI:   InChI=1/C13H8BrCl2NO2/c14-12-3-1-11(19-12)2-4-13(18)17-10-6-8(15)5-9(16)7-10/h1-7H,(H,17,18)/b4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2405 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: 0.0110671  Sterimol/B1: 2.56891  Sterimol/B2: 3.14312  Sterimol/B3: 3.87647
  Sterimol/B4: 5.66275  Sterimol/L: 16.5387 
 
 Surface and Volume Properties
  Accessible surface: 538.061  Positive charged surface: 166.317  Negative charged surface: 371.744  Volume: 267.125
  Hydrophobic surface: 487.634  Hydrophilic surface: 50.427
 
 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.