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APOLLO-ZINC02510737

 MMsINC code: MMs00052430
Type: Neutral
Formula: C6H4BrFO
SMILES:   Brc1cccc(F)c1O
InChI:   InChI=1/C6H4BrFO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.999 g/mol  logS: -2.4083  SlogP: 2.2938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015069  Sterimol/B1: 2.097  Sterimol/B2: 2.36804  Sterimol/B3: 4.29314
  Sterimol/B4: 4.46302  Sterimol/L: 8.38548 
 
 Surface and Volume Properties
  Accessible surface: 301.781  Positive charged surface: 111.072  Negative charged surface: 190.709  Volume: 129.125
  Hydrophobic surface: 259.067  Hydrophilic surface: 42.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.