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


NCID-ZINC05086527

 MMsINC code: MMs02439487
Type: Neutral
Formula: C15H22O4
SMILES:   O1C2C(CC=C(C(O)CC(O)C)C(C2)C)C(=C)C1=O
InChI:   InChI=1/C15H22O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h4,8-9,12-14,16-17H,3,5-7H2,1-2H3/t8-,9+,12-,13+,14-/m0/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)=100.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -1.67883  SlogP: 1.5723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130226  Sterimol/B1: 2.10696  Sterimol/B2: 3.49134  Sterimol/B3: 5.00225
  Sterimol/B4: 5.31523  Sterimol/L: 14.8503 
 
 Surface and Volume Properties
  Accessible surface: 478.901  Positive charged surface: 298.968  Negative charged surface: 179.933  Volume: 261.625
  Hydrophobic surface: 259.506  Hydrophilic surface: 219.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.