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ACROSORGANICS-ZINC00157203

 MMsINC code: MMs00005605
Type: Neutral
Formula: C7H4BrFO
SMILES:   Brc1cc(ccc1F)C=O
InChI:   InChI=1/C7H4BrFO/c8-6-3-5(4-10)1-2-7(6)9/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.01 g/mol  logS: -2.77636  SlogP: 2.4007  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.1202e-07  Sterimol/B1: 2.16411  Sterimol/B2: 2.16789  Sterimol/B3: 2.59495
  Sterimol/B4: 5.96579  Sterimol/L: 9.30805 
 
 Surface and Volume Properties
  Accessible surface: 318.096  Positive charged surface: 119.179  Negative charged surface: 198.917  Volume: 141
  Hydrophobic surface: 256.481  Hydrophilic surface: 61.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.