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PUBCHEM-ZINC00365764

 MMsINC code: MMs02664358
Type: Neutral
Formula: C14H14BrNO
SMILES:   Brc1cc2c(NC(=O)C2=C2CCCCC2)cc1
InChI:   InChI=1/C14H14BrNO/c15-10-6-7-12-11(8-10)13(14(17)16-12)9-4-2-1-3-5-9/h6-8H,1-5H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.176 g/mol  logS: -5.41  SlogP: 4.1189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518175  Sterimol/B1: 2.97054  Sterimol/B2: 3.26654  Sterimol/B3: 4.94513
  Sterimol/B4: 5.61685  Sterimol/L: 12.6069 
 
 Surface and Volume Properties
  Accessible surface: 456.591  Positive charged surface: 247.872  Negative charged surface: 208.718  Volume: 240.375
  Hydrophobic surface: 383.037  Hydrophilic surface: 73.554
 
 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.