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ASINEX-ZINC00347086

MMsINC code: MMs00121945

Type: Neutral
Formula: C14H12BrNO2
SMILES:   Brc1cc(ccc1)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C14H12BrNO2/c1-18-13-7-5-12(6-8-13)16-14(17)10-3-2-4-11(15)9-10/h2-9H,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.8127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.159 g/mol  logS: -4.49564  SlogP: 3.71  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172049  Sterimol/B1: 2.8417  Sterimol/B2: 2.91577  Sterimol/B3: 3.01985
  Sterimol/B4: 5.4879  Sterimol/L: 16.204 
 
 Surface and Volume Properties
  Accessible surface: 497.493  Positive charged surface: 251.674  Negative charged surface: 245.819  Volume: 254
  Hydrophobic surface: 449.006  Hydrophilic surface: 48.487
 
 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.