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PUBCHEM-ZINC00987919

 MMsINC code: MMs02750391
Type: Neutral
Formula: C17H10BrNO3
SMILES:   Brc1ccc(cc1)C(=O)c1nocc1C(=O)c1ccccc1
InChI:   InChI=1/C17H10BrNO3/c18-13-8-6-12(7-9-13)17(21)15-14(10-22-19-15)16(20)11-4-2-1-3-5-11/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.175 g/mol  logS: -5.42016  SlogP: 3.8991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00813623  Sterimol/B1: 2.48684  Sterimol/B2: 2.64235  Sterimol/B3: 3.89391
  Sterimol/B4: 4.29988  Sterimol/L: 18.2886 
 
 Surface and Volume Properties
  Accessible surface: 527.301  Positive charged surface: 195.765  Negative charged surface: 331.535  Volume: 285.25
  Hydrophobic surface: 452.247  Hydrophilic surface: 75.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.