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


ENAMINE-ZINC05631699

 MMsINC code: MMs01628937
Type: Neutral
Formula: C20H24BrNO3
SMILES:   BrC12CC3(CC(C1)CC(C3)C2)C(=O)NCC1Oc2c(OC1)cccc2
InChI:   InChI=1/C20H24BrNO3/c21-20-8-13-5-14(9-20)7-19(6-13,12-20)18(23)22-10-15-11-24-16-3-1-2-4-17(16)25-15/h1-4,13-15H,5-12H2,(H,22,23)/t13-,14+,15-,19+,20-/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)=82.2404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.32 g/mol  logS: -4.65487  SlogP: 4.0964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772968  Sterimol/B1: 3.28442  Sterimol/B2: 3.94637  Sterimol/B3: 5.46386
  Sterimol/B4: 6.27311  Sterimol/L: 16.3028 
 
 Surface and Volume Properties
  Accessible surface: 607.929  Positive charged surface: 383.05  Negative charged surface: 224.88  Volume: 345.75
  Hydrophobic surface: 485.35  Hydrophilic surface: 122.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.