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


NCID-ZINC05641201

 MMsINC code: MMs02482165
Type: Neutral
Formula: C20H30O4
SMILES:   O1C2C3OC(=O)C(C3CC(O)C1(CC\C=C(\CCCC2C)/C)C)=C
InChI:   InChI=1/C20H30O4/c1-12-7-5-9-13(2)17-18-15(14(3)19(22)23-18)11-16(21)20(4,24-17)10-6-8-12/h8,13,15-18,21H,3,5-7,9-11H2,1-2,4H3/b12-8-/t13-,15-,16+,17+,18-,20+/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)=148.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -3.41242  SlogP: 3.5392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159075  Sterimol/B1: 2.3156  Sterimol/B2: 3.03327  Sterimol/B3: 4.50368
  Sterimol/B4: 8.16664  Sterimol/L: 14.8647 
 
 Surface and Volume Properties
  Accessible surface: 530.474  Positive charged surface: 357.934  Negative charged surface: 172.54  Volume: 338.375
  Hydrophobic surface: 369.39  Hydrophilic surface: 161.084
 
 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.