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NCID-ZINC04748305

 MMsINC code: MMs02400264
Type: Neutral
Formula: C22H28Br2O2
SMILES:   BrC(Br)=C1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C22H28Br2O2/c1-12(25)16-4-5-17-14-11-15(20(23)24)19-10-13(26)6-8-22(19,3)18(14)7-9-21(16,17)2/h10,14,16-18H,4-9,11H2,1-3H3/t14-,16+,17-,18-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.272 g/mol  logS: -8.01091  SlogP: 6.4437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107194  Sterimol/B1: 2.7183  Sterimol/B2: 3.48188  Sterimol/B3: 3.64779
  Sterimol/B4: 8.21892  Sterimol/L: 15.2351 
 
 Surface and Volume Properties
  Accessible surface: 594.432  Positive charged surface: 292.256  Negative charged surface: 302.176  Volume: 388.5
  Hydrophobic surface: 497.107  Hydrophilic surface: 97.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.