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PUBCHEM-ZINC00213414

 MMsINC code: MMs02640323
Type: Neutral
Formula: C17H14BrNO
SMILES:   Brc1cc\2c(NC(=O)/C/2=C/c2ccc(cc2)CC)cc1
InChI:   InChI=1/C17H14BrNO/c1-2-11-3-5-12(6-4-11)9-15-14-10-13(18)7-8-16(14)19-17(15)20/h3-10H,2H2,1H3,(H,19,20)/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.209 g/mol  logS: -6.07221  SlogP: 4.50417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575088  Sterimol/B1: 2.51179  Sterimol/B2: 3.84815  Sterimol/B3: 4.52216
  Sterimol/B4: 6.12124  Sterimol/L: 13.355 
 
 Surface and Volume Properties
  Accessible surface: 491.027  Positive charged surface: 250.33  Negative charged surface: 240.697  Volume: 280.75
  Hydrophobic surface: 390.857  Hydrophilic surface: 100.17
 
 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.