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PUBCHEM-ZINC06471845

 MMsINC code: MMs03752451
Type: Neutral
Formula: C25H30Br2O2
SMILES:   Brc1cc(cc(Br)c1OC(=O)c1cc(ccc1)C)C1CCC(CC1)CCCCC
InChI:   InChI=1/C25H30Br2O2/c1-3-4-5-8-18-10-12-19(13-11-18)21-15-22(26)24(23(27)16-21)29-25(28)20-9-6-7-17(2)14-20/h6-7,9,14-16,18-19H,3-5,8,10-13H2,1-2H3/t18-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.321 g/mol  logS: -11.6777  SlogP: 8.59332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262856  Sterimol/B1: 3.11469  Sterimol/B2: 4.77796  Sterimol/B3: 4.78383
  Sterimol/B4: 6.53683  Sterimol/L: 23.3774 
 
 Surface and Volume Properties
  Accessible surface: 778.022  Positive charged surface: 440.698  Negative charged surface: 337.324  Volume: 449.875
  Hydrophobic surface: 735.73  Hydrophilic surface: 42.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.