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


PUBCHEM-ZINC05132164

 MMsINC code: MMs03207126
Type: Neutral
Formula: C15H22O3
SMILES:   O1C2(\C=C\C(=C\C=O)\C)C(CC(O)CC12C)(C)C
InChI:   InChI=1/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14-,15+/m0/s1

Download   format file 
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)=68.8875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.338 g/mol  logS: -2.53897  SlogP: 2.3964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18604  Sterimol/B1: 2.2735  Sterimol/B2: 3.72197  Sterimol/B3: 5.30252
  Sterimol/B4: 5.93176  Sterimol/L: 13.6997 
 
 Surface and Volume Properties
  Accessible surface: 478.814  Positive charged surface: 304.727  Negative charged surface: 174.086  Volume: 261.5
  Hydrophobic surface: 319.253  Hydrophilic surface: 159.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.