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OAKWOOD-ZINC04241752

 MMsINC code: MMs02548414
Type: Neutral
Formula: C8H6BrFO3
SMILES:   Brc1cc(F)c(cc1)C(O)C(O)=O
InChI:   InChI=1/C8H6BrFO3/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7,11H,(H,12,13)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.035 g/mol  logS: -2.53711  SlogP: 1.8017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135782  Sterimol/B1: 2.51174  Sterimol/B2: 2.63479  Sterimol/B3: 3.41041
  Sterimol/B4: 4.83183  Sterimol/L: 11.4379 
 
 Surface and Volume Properties
  Accessible surface: 367.147  Positive charged surface: 138.639  Negative charged surface: 228.508  Volume: 171.125
  Hydrophobic surface: 238.832  Hydrophilic surface: 128.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02548415
OAKWOOD-ZINC04241752