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


PUBCHEM-ZINC05191367

 MMsINC code: MMs03222302
Type: Tautomer
Formula: C19H26O2
SMILES:   OC1=C2C3C4C(CC2=O)CCCC4CC2C3C(C1)CCC2
InChI:   InChI=1/C19H26O2/c20-14-8-12-5-1-3-10-7-11-4-2-6-13-9-15(21)18(14)19(16(10)12)17(11)13/h10-13,16-17,19-20H,1-9H2/t10-,11+,12+,13+,16+,17-,19-/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)=105.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -5.69422  SlogP: 4.2599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214374  Sterimol/B1: 2.25482  Sterimol/B2: 3.19229  Sterimol/B3: 5.04177
  Sterimol/B4: 7.44392  Sterimol/L: 11.6275 
 
 Surface and Volume Properties
  Accessible surface: 460.182  Positive charged surface: 356.844  Negative charged surface: 103.338  Volume: 282.625
  Hydrophobic surface: 388.157  Hydrophilic surface: 72.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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:


MMs03222301
PUBCHEM-ZINC05191367