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


CHEMBRIDGE-ZINC01194989

 MMsINC code: MMs00685421
Type: Neutral
Formula: C23H26O2
SMILES:   O=C1CCCCC1C(CC(=O)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C23H26O2/c1-2-17-12-14-19(15-13-17)23(25)16-21(18-8-4-3-5-9-18)20-10-6-7-11-22(20)24/h3-5,8-9,12-15,20-21H,2,6-7,10-11,16H2,1H3/t20-,21-/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)=75.7366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.459 g/mol  logS: -5.30213  SlogP: 5.36487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784097  Sterimol/B1: 3.11696  Sterimol/B2: 4.62117  Sterimol/B3: 5.23321
  Sterimol/B4: 6.91729  Sterimol/L: 17.1012 
 
 Surface and Volume Properties
  Accessible surface: 616.35  Positive charged surface: 399.243  Negative charged surface: 217.107  Volume: 350.125
  Hydrophobic surface: 549.938  Hydrophilic surface: 66.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.