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PUBCHEM-ZINC04215069

 MMsINC code: MMs03102097
Type: Neutral
Formula: C15H9BrFNO4
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)

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Potential Energy
Epot(MMFF94)=71.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.142 g/mol  logS: -5.70468  SlogP: 3.8598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267291  Sterimol/B1: 2.23698  Sterimol/B2: 2.42938  Sterimol/B3: 3.58124
  Sterimol/B4: 7.31786  Sterimol/L: 16.3586 
 
 Surface and Volume Properties
  Accessible surface: 522.243  Positive charged surface: 226.162  Negative charged surface: 291.033  Volume: 271.625
  Hydrophobic surface: 391.942  Hydrophilic surface: 130.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03102098
PUBCHEM-ZINC04215069