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


PUBCHEM-ZINC05276686

 MMsINC code: MMs03230536
Type: Neutral
Formula: C18H26O3
SMILES:   OC12C3C(C4CC(O)CC4(CC3)C)CCC1=CC(=O)CC2
InChI:   InChI=1/C18H26O3/c1-17-6-5-15-14(16(17)9-13(20)10-17)3-2-11-8-12(19)4-7-18(11,15)21/h8,13-16,20-21H,2-7,9-10H2,1H3/t13-,14-,15+,16-,17+,18-/m0/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)=95.7591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.403 g/mol  logS: -3.04948  SlogP: 2.604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148059  Sterimol/B1: 2.11676  Sterimol/B2: 3.82787  Sterimol/B3: 5.29801
  Sterimol/B4: 5.31869  Sterimol/L: 13.4542 
 
 Surface and Volume Properties
  Accessible surface: 479.323  Positive charged surface: 346.267  Negative charged surface: 133.056  Volume: 288
  Hydrophobic surface: 344.919  Hydrophilic surface: 134.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.