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


PUBCHEM-ZINC06266579

 MMsINC code: MMs03647855
Type: Neutral
Formula: C19H26O4
SMILES:   OC1C2C3C(CCC2(C)C(=O)C1)C1(C(CC(=O)CC1)C(=O)C3)C
InChI:   InChI=1/C19H26O4/c1-18-5-3-10(20)7-13(18)14(21)8-11-12(18)4-6-19(2)16(23)9-15(22)17(11)19/h11-13,15,17,22H,3-9H2,1-2H3/t11-,12+,13+,15-,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)=121.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.413 g/mol  logS: -2.27257  SlogP: 2.3171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166776  Sterimol/B1: 2.15374  Sterimol/B2: 3.88539  Sterimol/B3: 5.00787
  Sterimol/B4: 5.1925  Sterimol/L: 13.3101 
 
 Surface and Volume Properties
  Accessible surface: 492.379  Positive charged surface: 313.212  Negative charged surface: 179.166  Volume: 302.625
  Hydrophobic surface: 304.524  Hydrophilic surface: 187.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.