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


PUBCHEM-ZINC06020593

 MMsINC code: MMs03495688
Type: Neutral
Formula: C20H34O5
SMILES:   O1CC2(OC(CC2)C1(CCCC(C(O)CC=C(C)C)C)C)CC(O)=O
InChI:   InChI=1/C20H34O5/c1-14(2)7-8-16(21)15(3)6-5-10-19(4)17-9-11-20(25-17,13-24-19)12-18(22)23/h7,15-17,21H,5-6,8-13H2,1-4H3,(H,22,23)/t15-,16+,17-,19+,20-/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)=109.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.487 g/mol  logS: -2.94072  SlogP: 3.6914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615533  Sterimol/B1: 2.57972  Sterimol/B2: 3.74288  Sterimol/B3: 4.34652
  Sterimol/B4: 5.61625  Sterimol/L: 20.413 
 
 Surface and Volume Properties
  Accessible surface: 640.793  Positive charged surface: 462.343  Negative charged surface: 178.45  Volume: 363.75
  Hydrophobic surface: 460.796  Hydrophilic surface: 179.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03495689
PUBCHEM-ZINC06020593