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


PUBCHEM-ZINC05166421

 MMsINC code: MMs03218914
Type: Neutral
Formula: C19H24O4
SMILES:   O1CCC2C3C(c4c(cc(O)cc4)CC3)C(OC(=O)C)CC12C
InChI:   InChI=1/C19H24O4/c1-11(20)23-17-10-19(2)16(7-8-22-19)15-5-3-12-9-13(21)4-6-14(12)18(15)17/h4,6,9,15-18,21H,3,5,7-8,10H2,1-2H3/t15-,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)=110.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.397 g/mol  logS: -3.68432  SlogP: 3.16877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195806  Sterimol/B1: 2.24553  Sterimol/B2: 2.46188  Sterimol/B3: 5.52855
  Sterimol/B4: 9.09238  Sterimol/L: 13.87 
 
 Surface and Volume Properties
  Accessible surface: 525.551  Positive charged surface: 363.516  Negative charged surface: 162.035  Volume: 306.5
  Hydrophobic surface: 422.731  Hydrophilic surface: 102.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.