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ENAMINE-ZINC06126106

 MMsINC code: MMs01658662
Type: Neutral
Formula: C11H8BrNO2
SMILES:   Brc1ccc(cc1)\C=C(/C#N)\C(OC)=O
InChI:   InChI=1/C11H8BrNO2/c1-15-11(14)9(7-13)6-8-2-4-10(12)5-3-8/h2-6H,1H3/b9-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.094 g/mol  logS: -3.74978  SlogP: 2.52908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925999  Sterimol/B1: 2.51437  Sterimol/B2: 2.65903  Sterimol/B3: 3.51436
  Sterimol/B4: 6.83483  Sterimol/L: 12.3732 
 
 Surface and Volume Properties
  Accessible surface: 433.52  Positive charged surface: 215.498  Negative charged surface: 218.022  Volume: 210.25
  Hydrophobic surface: 335.689  Hydrophilic surface: 97.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.