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PUBCHEM-ZINC00474236

 MMsINC code: MMs02688171
Type: Neutral
Formula: C14H12BrFO2
SMILES:   Brc1cc(ccc1OCc1ccccc1F)CO
InChI:   InChI=1/C14H12BrFO2/c15-12-7-10(8-17)5-6-14(12)18-9-11-3-1-2-4-13(11)16/h1-7,17H,8-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.15 g/mol  logS: -4.35955  SlogP: 4.1923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124605  Sterimol/B1: 2.4849  Sterimol/B2: 2.85571  Sterimol/B3: 3.99006
  Sterimol/B4: 5.4611  Sterimol/L: 15.8277 
 
 Surface and Volume Properties
  Accessible surface: 492.042  Positive charged surface: 234.367  Negative charged surface: 257.676  Volume: 252.375
  Hydrophobic surface: 424.112  Hydrophilic surface: 67.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.