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


PUBCHEM-ZINC04825750

 MMsINC code: MMs03176015
Type: Neutral
Formula: C18H22O4
SMILES:   O(C(=O)C)C1CC2C(CC1)c1c(CC2)c(OC(=O)C)ccc1
InChI:   InChI=1/C18H22O4/c1-11(19)21-14-7-9-15-13(10-14)6-8-17-16(15)4-3-5-18(17)22-12(2)20/h3-5,13-15H,6-10H2,1-2H3/t13-,14+,15-/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)=68.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.37 g/mol  logS: -3.90654  SlogP: 3.37347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137442  Sterimol/B1: 2.66236  Sterimol/B2: 3.87407  Sterimol/B3: 4.45947
  Sterimol/B4: 7.06362  Sterimol/L: 15.7907 
 
 Surface and Volume Properties
  Accessible surface: 541.701  Positive charged surface: 354.806  Negative charged surface: 186.895  Volume: 296.5
  Hydrophobic surface: 471.081  Hydrophilic surface: 70.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.