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


PUBCHEM-ZINC04831272

 MMsINC code: MMs03177064
Type: Neutral
Formula: C17H24O4
SMILES:   O1CCOC12CC1=CCC3C(C1(CC2)C)C(O)CCC3=O
InChI:   InChI=1/C17H24O4/c1-16-6-7-17(20-8-9-21-17)10-11(16)2-3-12-13(18)4-5-14(19)15(12)16/h2,12,14-15,19H,3-10H2,1H3/t12-,14+,15+,16-/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)=86.6355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.375 g/mol  logS: -1.52694  SlogP: 2.206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128106  Sterimol/B1: 2.15115  Sterimol/B2: 3.37001  Sterimol/B3: 5.34179
  Sterimol/B4: 5.88143  Sterimol/L: 14.2006 
 
 Surface and Volume Properties
  Accessible surface: 481.113  Positive charged surface: 367.593  Negative charged surface: 113.519  Volume: 279.625
  Hydrophobic surface: 372.774  Hydrophilic surface: 108.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.