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PUBCHEM-ZINC04215069

 MMsINC code: MMs03102098
Type: Ionized
Formula: C15H8BrFNO4-
SMILES:   Brc1c2onc(c2ccc1OCC(=O)[O-])-c1ccccc1F
InChI:   InChI=1/C15H9BrFNO4/c16-13-11(21-7-12(19)20)6-5-9-14(18-22-15(9)13)8-3-1-2-4-10(8)17/h1-6H,7H2,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.134 g/mol  logS: -5.96513  SlogP: 2.5251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352103  Sterimol/B1: 2.28207  Sterimol/B2: 2.44024  Sterimol/B3: 3.69724
  Sterimol/B4: 6.95064  Sterimol/L: 16.1629 
 
 Surface and Volume Properties
  Accessible surface: 525.011  Positive charged surface: 201.225  Negative charged surface: 318.738  Volume: 272
  Hydrophobic surface: 401.144  Hydrophilic surface: 123.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03102097
PUBCHEM-ZINC04215069