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


ASINEX-ZINC05022017

 MMsINC code: MMs00438052
Type: Tautomer
Formula: C20H30O4
SMILES:   OC=1CC(CC(=O)C=1C(CCC)C=1C(=O)CC(CC=1O)(C)C)(C)C
InChI:   InChI=1/C20H30O4/c1-6-7-12(17-13(21)8-19(2,3)9-14(17)22)18-15(23)10-20(4,5)11-16(18)24/h12,21,23H,6-11H2,1-5H3

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)=110.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -4.34958  SlogP: 4.8051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147192  Sterimol/B1: 2.13275  Sterimol/B2: 3.28342  Sterimol/B3: 4.80407
  Sterimol/B4: 8.90414  Sterimol/L: 14.4709 
 
 Surface and Volume Properties
  Accessible surface: 557.716  Positive charged surface: 376.117  Negative charged surface: 181.598  Volume: 338.125
  Hydrophobic surface: 388.51  Hydrophilic surface: 169.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00438050
ASINEX-ZINC05022017