logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05014856

 MMsINC code: MMs02428454
Type: Neutral
Formula: C27H44Br2O
SMILES:   BrC1C2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC(Br)C1=O)C)C
InChI:   InChI=1/C27H44Br2O/c1-16(2)7-6-8-17(3)19-11-12-20-18-9-10-22-24(29)25(30)23(28)15-27(22,5)21(18)13-14-26(19,20)4/h16-24H,6-15H2,1-5H3/t17-,18-,19+,20+,21-,22+,23+,24-,26-,27-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=231.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.456 g/mol  logS: -13.0632  SlogP: 9.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815562  Sterimol/B1: 3.13531  Sterimol/B2: 4.09683  Sterimol/B3: 4.5353
  Sterimol/B4: 6.99747  Sterimol/L: 19.9923 
 
 Surface and Volume Properties
  Accessible surface: 707.516  Positive charged surface: 430.01  Negative charged surface: 277.507  Volume: 475.75
  Hydrophobic surface: 464.534  Hydrophilic surface: 242.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.