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PUBCHEM-ZINC02021425

 MMsINC code: MMs02856651
Type: Neutral
Formula: C6H6BrNO
SMILES:   Brc1n(ccc1)C(=O)C
InChI:   InChI=1/C6H6BrNO/c1-5(9)8-4-2-3-6(8)7/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.024 g/mol  logS: -1.51843  SlogP: 1.9107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270427  Sterimol/B1: 2.37383  Sterimol/B2: 2.37627  Sterimol/B3: 3.29658
  Sterimol/B4: 5.30105  Sterimol/L: 9.56861 
 
 Surface and Volume Properties
  Accessible surface: 311.101  Positive charged surface: 121.396  Negative charged surface: 189.705  Volume: 139.5
  Hydrophobic surface: 262.125  Hydrophilic surface: 48.976
 
 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.