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PUBCHEM-ZINC00570562

MMsINC code: MMs02706552

Type: Neutral
Formula: C15H14BrNO2
SMILES:   Brc1cc(NC(=O)c2ccccc2C)ccc1OC
InChI:   InChI=1/C15H14BrNO2/c1-10-5-3-4-6-12(10)15(18)17-11-7-8-14(19-2)13(16)9-11/h3-9H,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.186 g/mol  logS: -4.96956  SlogP: 4.01842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173243  Sterimol/B1: 2.52869  Sterimol/B2: 3.10136  Sterimol/B3: 3.54481
  Sterimol/B4: 6.64981  Sterimol/L: 16.296 
 
 Surface and Volume Properties
  Accessible surface: 516.61  Positive charged surface: 281.897  Negative charged surface: 234.713  Volume: 270.375
  Hydrophobic surface: 486.484  Hydrophilic surface: 30.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.