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ENAMINE-ZINC03404305

 MMsINC code: MMs01421713
Type: Neutral
Formula: C9H9BrFNO2
SMILES:   Brc1cc(F)c(OC(C(=O)N)C)cc1
InChI:   InChI=1/C9H9BrFNO2/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H2,12,13)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.078 g/mol  logS: -3.4264  SlogP: 1.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802353  Sterimol/B1: 2.30943  Sterimol/B2: 2.97292  Sterimol/B3: 3.96087
  Sterimol/B4: 5.01221  Sterimol/L: 13.3223 
 
 Surface and Volume Properties
  Accessible surface: 412.673  Positive charged surface: 180.991  Negative charged surface: 231.681  Volume: 193
  Hydrophobic surface: 283.632  Hydrophilic surface: 129.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.