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ENAMINE-ZINC03270497

MMsINC code: MMs01342258

Type: Neutral
Formula: C21H15BrO3
SMILES:   Brc1ccc(cc1)C(=O)COc1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C21H15BrO3/c22-18-10-6-15(7-11-18)20(23)14-25-19-12-8-17(9-13-19)21(24)16-4-2-1-3-5-16/h1-13H,14H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.252 g/mol  logS: -6.69771  SlogP: 4.9418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012573  Sterimol/B1: 2.78756  Sterimol/B2: 2.80878  Sterimol/B3: 2.88154
  Sterimol/B4: 7.97601  Sterimol/L: 18.9686 
 
 Surface and Volume Properties
  Accessible surface: 615.58  Positive charged surface: 275.237  Negative charged surface: 340.343  Volume: 336.75
  Hydrophobic surface: 533.987  Hydrophilic surface: 81.593
 
 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.