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


ENAMINE-ZINC05258128

 MMsINC code: MMs01602897
Type: Neutral
Formula: C22H30O2
SMILES:   O=C(C(=O)C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H30O2/c23-19(21-7-13-1-14(8-21)3-15(2-13)9-21)20(24)22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2/t13-,14+,15-,16-,17+,18-,21-,22-

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)=83.8055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.48 g/mol  logS: -7.04898  SlogP: 4.5574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125072  Sterimol/B1: 2.37569  Sterimol/B2: 3.51415  Sterimol/B3: 4.55392
  Sterimol/B4: 4.87408  Sterimol/L: 14.3227 
 
 Surface and Volume Properties
  Accessible surface: 526.221  Positive charged surface: 424.919  Negative charged surface: 101.302  Volume: 327.875
  Hydrophobic surface: 503.066  Hydrophilic surface: 23.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.