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PUBCHEM-ZINC05141291

 MMsINC code: MMs03212939
Type: Neutral
Formula: C7H8BrNO
SMILES:   BrCc1ccc(OC)nc1
InChI:   InChI=1/C7H8BrNO/c1-10-7-3-2-6(4-8)5-9-7/h2-3,5H,4H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.051 g/mol  logS: -1.55547  SlogP: 2.2515  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0482846  Sterimol/B1: 2.39578  Sterimol/B2: 3.21316  Sterimol/B3: 3.79659
  Sterimol/B4: 4.41801  Sterimol/L: 11.7159 
 
 Surface and Volume Properties
  Accessible surface: 357.518  Positive charged surface: 217.538  Negative charged surface: 139.98  Volume: 157
  Hydrophobic surface: 233.248  Hydrophilic surface: 124.27
 
 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.