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


NCID-ZINC05852693

 MMsINC code: MMs02508202
Type: Neutral
Formula: C20H30O5
SMILES:   O1C(CC2C3(C(CCC12CO)C(CCC3)(C)C)C)C1=CC(OC1O)=O
InChI:   InChI=1/C20H30O5/c1-18(2)6-4-7-19(3)14(18)5-8-20(11-21)15(19)10-13(25-20)12-9-16(22)24-17(12)23/h9,13-15,17,21,23H,4-8,10-11H2,1-3H3/t13-,14+,15-,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)=120.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.455 g/mol  logS: -5.48206  SlogP: 2.5506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160296  Sterimol/B1: 2.57298  Sterimol/B2: 3.84878  Sterimol/B3: 5.19881
  Sterimol/B4: 5.52204  Sterimol/L: 14.8592 
 
 Surface and Volume Properties
  Accessible surface: 533.948  Positive charged surface: 362.189  Negative charged surface: 171.759  Volume: 333.75
  Hydrophobic surface: 323.02  Hydrophilic surface: 210.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.