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PUBCHEM-ZINC04531624

 MMsINC code: MMs03129967
Type: Neutral
Formula: C24H27BrO2
SMILES:   Brc1cc(ccc1)C(=O)CC(C1CCCCCCC1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27BrO2/c1-17-11-13-18(14-12-17)22(21-9-4-2-3-5-10-23(21)26)16-24(27)19-7-6-8-20(25)15-19/h6-8,11-15,21-22H,2-5,9-10,16H2,1H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.382 g/mol  logS: -6.90774  SlogP: 6.65362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129965  Sterimol/B1: 2.11177  Sterimol/B2: 4.11988  Sterimol/B3: 4.60036
  Sterimol/B4: 11.281  Sterimol/L: 15.6021 
 
 Surface and Volume Properties
  Accessible surface: 651.297  Positive charged surface: 359.205  Negative charged surface: 292.092  Volume: 393.625
  Hydrophobic surface: 612.066  Hydrophilic surface: 39.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.