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


NCID-ZINC05492698

 MMsINC code: MMs02466134
Type: Neutral
Formula: C15H20O3
SMILES:   O1C2\C=C(/CCC(O)C(CCC2C(=C)C1=O)=C)\C
InChI:   InChI=1/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13-,14+/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)=46.2858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -1.86557  SlogP: 2.5216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202575  Sterimol/B1: 2.36576  Sterimol/B2: 2.93604  Sterimol/B3: 4.52105
  Sterimol/B4: 6.89065  Sterimol/L: 12.5513 
 
 Surface and Volume Properties
  Accessible surface: 443.617  Positive charged surface: 281.306  Negative charged surface: 162.311  Volume: 255.5
  Hydrophobic surface: 276.701  Hydrophilic surface: 166.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.