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APOLLO-ZINC02141574

 MMsINC code: MMs00050202
Type: Neutral
Formula: C10H8BrClF3NO
SMILES:   BrCCC(=O)Nc1cc(ccc1Cl)C(F)(F)F
InChI:   InChI=1/C10H8BrClF3NO/c11-4-3-9(17)16-8-5-6(10(13,14)15)1-2-7(8)12/h1-2,5H,3-4H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.531 g/mol  logS: -4.35326  SlogP: 4.3938  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0342892  Sterimol/B1: 2.68879  Sterimol/B2: 2.96731  Sterimol/B3: 4.72544
  Sterimol/B4: 5.18681  Sterimol/L: 13.862 
 
 Surface and Volume Properties
  Accessible surface: 464.514  Positive charged surface: 145.307  Negative charged surface: 319.207  Volume: 226
  Hydrophobic surface: 230.071  Hydrophilic surface: 234.443
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.