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


PUBCHEM-ZINC05767470

 MMsINC code: MMs03380220
Type: Neutral
Formula: C15H22O4
SMILES:   O1C2C(=C)C(C)(C(O)C2O)C2(C1C=C(CC2)C)CO
InChI:   InChI=1/C15H22O4/c1-8-4-5-15(7-16)10(6-8)19-12-9(2)14(15,3)13(18)11(12)17/h6,10-13,16-18H,2,4-5,7H2,1,3H3/t10-,11+,12+,13-,14-,15-/m1/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)=123.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -1.2204  SlogP: 0.7705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336769  Sterimol/B1: 3.94721  Sterimol/B2: 4.08175  Sterimol/B3: 4.71185
  Sterimol/B4: 5.01165  Sterimol/L: 11.5046 
 
 Surface and Volume Properties
  Accessible surface: 445.437  Positive charged surface: 326.006  Negative charged surface: 119.431  Volume: 256.625
  Hydrophobic surface: 267.953  Hydrophilic surface: 177.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.