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


PUBCHEM-ZINC06417126

 MMsINC code: MMs03718206
Type: Neutral
Formula: C19H30O3
SMILES:   OC12C(C3CCC(O)C3(CC1)C)CCC1CC(=O)CCC12C
InChI:   InChI=1/C19H30O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h12,14-16,21-22H,3-11H2,1-2H3/t12-,14-,15+,16+,17-,18+,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)=155.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -2.38704  SlogP: 3.074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262753  Sterimol/B1: 1.969  Sterimol/B2: 3.94985  Sterimol/B3: 4.88671
  Sterimol/B4: 6.27997  Sterimol/L: 12.736 
 
 Surface and Volume Properties
  Accessible surface: 477.768  Positive charged surface: 347.529  Negative charged surface: 130.239  Volume: 307.375
  Hydrophobic surface: 359.917  Hydrophilic surface: 117.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.