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APOLLO-ZINC02516783

 MMsINC code: MMs00052573
Type: Ionized
Formula: C7H3BrFO2-
SMILES:   Brc1cc(C(=O)[O-])c(F)cc1
InChI:   InChI=1/C7H4BrFO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.001 g/mol  logS: -3.0001  SlogP: 0.9517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00570361  Sterimol/B1: 2.16132  Sterimol/B2: 2.23105  Sterimol/B3: 3.59422
  Sterimol/B4: 4.94989  Sterimol/L: 9.62214 
 
 Surface and Volume Properties
  Accessible surface: 326.594  Positive charged surface: 88.9093  Negative charged surface: 237.685  Volume: 146.125
  Hydrophobic surface: 240.925  Hydrophilic surface: 85.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00052572
APOLLO-ZINC02516783