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


NCID-ZINC04778093

 MMsINC code: MMs02405290
Type: Neutral
Formula: C22H29BrO3
SMILES:   BrC12C(C3CC(C)C(C(=O)C)C3(CC1=O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C22H29BrO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-17,19H,5-9,11H2,1-4H3/t12-,16+,17-,19+,20+,21+,22-/m1/s1

Download   format file 
Drug Similarity  |  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)=170.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.375 g/mol  logS: -4.85015  SlogP: 5.0859  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.262324  Sterimol/B1: 2.94586  Sterimol/B2: 3.13769  Sterimol/B3: 5.26936
  Sterimol/B4: 6.56417  Sterimol/L: 12.5903 
 
 Surface and Volume Properties
  Accessible surface: 533.073  Positive charged surface: 322.993  Negative charged surface: 210.08  Volume: 362.375
  Hydrophobic surface: 377.856  Hydrophilic surface: 155.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.