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APOLLO-ZINC02512243

 MMsINC code: MMs00052451
Type: Neutral
Formula: C12H8BrFO
SMILES:   Brc1cc(Oc2ccc(F)cc2)ccc1
InChI:   InChI=1/C12H8BrFO/c13-9-2-1-3-12(8-9)15-11-6-4-10(14)5-7-11/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.097 g/mol  logS: -4.55296  SlogP: 4.3805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130028  Sterimol/B1: 2.55849  Sterimol/B2: 3.59646  Sterimol/B3: 3.67951
  Sterimol/B4: 5.30848  Sterimol/L: 13.8098 
 
 Surface and Volume Properties
  Accessible surface: 424.914  Positive charged surface: 168.229  Negative charged surface: 256.686  Volume: 210.25
  Hydrophobic surface: 424.914  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.