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PUBCHEM-ZINC01436274

 MMsINC code: MMs02805474
Type: Neutral
Formula: C24H20BrNO3
SMILES:   Brc1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C=O
InChI:   InChI=1/C24H20BrNO3/c25-17-11-9-16(10-12-17)13-18(14-27)26-24(28)29-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,14,18,23H,13,15H2,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.332 g/mol  logS: -7.04495  SlogP: 5.09777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100745  Sterimol/B1: 3.55066  Sterimol/B2: 3.67901  Sterimol/B3: 5.49583
  Sterimol/B4: 7.95694  Sterimol/L: 16.2434 
 
 Surface and Volume Properties
  Accessible surface: 696.576  Positive charged surface: 341.245  Negative charged surface: 345.317  Volume: 394.5
  Hydrophobic surface: 610.166  Hydrophilic surface: 86.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.