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


APOLLO-ZINC04288049

 MMsINC code: MMs00058460
Type: Neutral
Formula: C28H47BrO
SMILES:   BrC1CC2(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CCC2(CC1=O)C)C
InChI:   InChI=1/C28H47BrO/c1-18(2)8-7-9-19(3)21-10-11-22-20-12-14-26(4)17-25(30)24(29)16-28(26,6)23(20)13-15-27(21,22)5/h18-24H,7-17H2,1-6H3/t19-,20-,21-,22+,23-,24-,26+,27-,28-/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)=212.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.587 g/mol  logS: -12.6802  SlogP: 8.8602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569968  Sterimol/B1: 3.54714  Sterimol/B2: 3.95561  Sterimol/B3: 4.17645
  Sterimol/B4: 5.95741  Sterimol/L: 20.8025 
 
 Surface and Volume Properties
  Accessible surface: 701.622  Positive charged surface: 456.149  Negative charged surface: 245.473  Volume: 471
  Hydrophobic surface: 490.398  Hydrophilic surface: 211.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.