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


NCID-ZINC05493235

 MMsINC code: MMs02466666
Type: Neutral
Formula: C15H20O4
SMILES:   O1C2C(C(=C)C1=O)C(O)C1(C(CCC1=O)C(C2)C)C
InChI:   InChI=1/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13-,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)=131.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -1.87337  SlogP: 1.4703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264545  Sterimol/B1: 2.47962  Sterimol/B2: 3.39962  Sterimol/B3: 4.14845
  Sterimol/B4: 7.35573  Sterimol/L: 11.2705 
 
 Surface and Volume Properties
  Accessible surface: 432.979  Positive charged surface: 261.944  Negative charged surface: 171.035  Volume: 247.625
  Hydrophobic surface: 240.463  Hydrophilic surface: 192.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.