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ENAMINE-ZINC03270575

 MMsINC code: MMs01342299
Type: Neutral
Formula: C13H10BrFO4
SMILES:   Brc1oc(cc1)C(OCCOc1ccccc1F)=O
InChI:   InChI=1/C13H10BrFO4/c14-12-6-5-11(19-12)13(16)18-8-7-17-10-4-2-1-3-9(10)15/h1-6H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.121 g/mol  logS: -5.05953  SlogP: 3.417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508512  Sterimol/B1: 2.69826  Sterimol/B2: 4.27419  Sterimol/B3: 4.41387
  Sterimol/B4: 5.80265  Sterimol/L: 15.7189 
 
 Surface and Volume Properties
  Accessible surface: 530.108  Positive charged surface: 241.047  Negative charged surface: 289.061  Volume: 249.375
  Hydrophobic surface: 471.927  Hydrophilic surface: 58.181
 
 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.