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IBS-ZINC06660213

 MMsINC code: MMs01960552
Type: Neutral
Formula: C12H12BrNO2
SMILES:   Brc1oc2c(cc(cc2)CC)c1CC(=O)N
InChI:   InChI=1/C12H12BrNO2/c1-2-7-3-4-10-8(5-7)9(6-11(14)15)12(13)16-10/h3-5H,2,6H2,1H3,(H2,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.137 g/mol  logS: -5.53459  SlogP: 2.78544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789084  Sterimol/B1: 2.27988  Sterimol/B2: 2.74574  Sterimol/B3: 3.52946
  Sterimol/B4: 6.6872  Sterimol/L: 11.552 
 
 Surface and Volume Properties
  Accessible surface: 454.834  Positive charged surface: 240.369  Negative charged surface: 211.037  Volume: 228
  Hydrophobic surface: 322.007  Hydrophilic surface: 132.827
 
 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.