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


MAYBRIDGE-ZINC00173963

 MMsINC code: MMs02147308
Type: Neutral
Formula: C19H26O2
SMILES:   O=C1CCC2C3C(C45C(CC(=O)CC4)(C5)CC3)CCC12C
InChI:   InChI=1/C19H26O2/c1-17-7-6-15-13(14(17)2-3-16(17)21)5-8-18-10-12(20)4-9-19(15,18)11-18/h13-15H,2-11H2,1H3/t13-,14-,15-,17+,18+,19-/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)=79.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -4.33876  SlogP: 3.9213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151113  Sterimol/B1: 2.60976  Sterimol/B2: 3.19177  Sterimol/B3: 4.87211
  Sterimol/B4: 5.38875  Sterimol/L: 13.4209 
 
 Surface and Volume Properties
  Accessible surface: 474.283  Positive charged surface: 322.261  Negative charged surface: 152.022  Volume: 290.625
  Hydrophobic surface: 369.683  Hydrophilic surface: 104.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.