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


PUBCHEM-ZINC06268681

 MMsINC code: MMs03649502
Type: Neutral
Formula: C18H28O3
SMILES:   O1C2CCC3C4CCC(O)C4(CCC3C2(CCC1=O)C)C
InChI:   InChI=1/C18H28O3/c1-17-9-7-13-11(12(17)4-5-14(17)19)3-6-15-18(13,2)10-8-16(20)21-15/h11-15,19H,3-10H2,1-2H3/t11-,12+,13-,14+,15-,17+,18-/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)=157.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.419 g/mol  logS: -3.09793  SlogP: 3.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153574  Sterimol/B1: 2.22775  Sterimol/B2: 3.74948  Sterimol/B3: 4.93661
  Sterimol/B4: 5.21048  Sterimol/L: 14.3116 
 
 Surface and Volume Properties
  Accessible surface: 482.914  Positive charged surface: 345.817  Negative charged surface: 137.096  Volume: 292.875
  Hydrophobic surface: 350.17  Hydrophilic surface: 132.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.