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


NCID-ZINC05439138

MMsINC code: MMs02462727

Type: Neutral
Formula: C20H32O3
SMILES:   OC12CC3(C(=CC(O)C1(CCCC2=C)C)C(O)(CC3)C(C)C)C
InChI:   InChI=1/C20H32O3/c1-13(2)19(22)10-9-17(4)12-20(23)14(3)7-6-8-18(20,5)16(21)11-15(17)19/h11,13,16,21-23H,3,6-10,12H2,1-2,4-5H3/t16-,17-,18-,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)=148.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -2.93544  SlogP: 3.3421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229276  Sterimol/B1: 2.21299  Sterimol/B2: 3.58169  Sterimol/B3: 4.93415
  Sterimol/B4: 6.06424  Sterimol/L: 13.5268 
 
 Surface and Volume Properties
  Accessible surface: 507.868  Positive charged surface: 362.26  Negative charged surface: 145.608  Volume: 328.5
  Hydrophobic surface: 341.613  Hydrophilic surface: 166.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.