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CHEMBRIDGE-ZINC00371758

 MMsINC code: MMs00610837
Type: Neutral
Formula: C10H12BrNO2
SMILES:   Brc1oc(cc1)C(=O)NC1CCCC1
InChI:   InChI=1/C10H12BrNO2/c11-9-6-5-8(14-9)10(13)12-7-3-1-2-4-7/h5-7H,1-4H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.115 g/mol  logS: -3.64015  SlogP: 2.7145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916631  Sterimol/B1: 2.79871  Sterimol/B2: 3.43729  Sterimol/B3: 3.53885
  Sterimol/B4: 5.95509  Sterimol/L: 12.9061 
 
 Surface and Volume Properties
  Accessible surface: 439.212  Positive charged surface: 229.543  Negative charged surface: 209.668  Volume: 206.375
  Hydrophobic surface: 388.319  Hydrophilic surface: 50.893
 
 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.