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CHEMBRIDGE-ZINC00302424

 MMsINC code: MMs00604233
Type: Neutral
Formula: C14H10BrFO3
SMILES:   Brc1ccc(OCC(Oc2ccc(F)cc2)=O)cc1
InChI:   InChI=1/C14H10BrFO3/c15-10-1-5-12(6-2-10)18-9-14(17)19-13-7-3-11(16)4-8-13/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.133 g/mol  logS: -4.96113  SlogP: 3.5726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399201  Sterimol/B1: 2.21666  Sterimol/B2: 3.15225  Sterimol/B3: 3.91818
  Sterimol/B4: 4.08249  Sterimol/L: 18.0065 
 
 Surface and Volume Properties
  Accessible surface: 518.499  Positive charged surface: 222.603  Negative charged surface: 295.896  Volume: 254.75
  Hydrophobic surface: 474.536  Hydrophilic surface: 43.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.