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ENAMINE-ZINC05457910

MMsINC code: MMs01615954

Type: Neutral
Formula: C15H13BrFNO
SMILES:   Brc1cc(ccc1)C(=O)NC(C)c1ccc(F)cc1
InChI:   InChI=1/C15H13BrFNO/c1-10(11-5-7-14(17)8-6-11)18-15(19)12-3-2-4-13(16)9-12/h2-10H,1H3,(H,18,19)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.177 g/mol  logS: -5.01149  SlogP: 4.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719229  Sterimol/B1: 2.17525  Sterimol/B2: 2.28805  Sterimol/B3: 4.68215
  Sterimol/B4: 7.63405  Sterimol/L: 14.2592 
 
 Surface and Volume Properties
  Accessible surface: 511.466  Positive charged surface: 214.632  Negative charged surface: 296.834  Volume: 265.625
  Hydrophobic surface: 457.978  Hydrophilic surface: 53.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.