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CHEMBRIDGE-ZINC04833802

 MMsINC code: MMs00795883
Type: Neutral
Formula: C18H14BrNO2
SMILES:   Brc1c2c(ccc1)c(ccc2)C(=O)Nc1cc(ccc1O)C
InChI:   InChI=1/C18H14BrNO2/c1-11-8-9-17(21)16(10-11)20-18(22)14-6-2-5-13-12(14)4-3-7-15(13)19/h2-10,21H,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.219 g/mol  logS: -6.43511  SlogP: 4.86862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211307  Sterimol/B1: 2.52915  Sterimol/B2: 2.69115  Sterimol/B3: 3.28929
  Sterimol/B4: 7.26549  Sterimol/L: 16.33 
 
 Surface and Volume Properties
  Accessible surface: 538.637  Positive charged surface: 256.975  Negative charged surface: 271.911  Volume: 299
  Hydrophobic surface: 469.478  Hydrophilic surface: 69.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.