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


IBS-ZINC03881323

 MMsINC code: MMs01871214
Type: Neutral
Formula: C20H30O3
SMILES:   OC1CC2=CCC3C4CCC(C(O)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C20H30O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h3,13-17,21H,4-11H2,1-2H3,(H,22,23)/t13-,14-,15-,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)=111.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -4.82539  SlogP: 4.0109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108058  Sterimol/B1: 2.14965  Sterimol/B2: 3.28762  Sterimol/B3: 4.82829
  Sterimol/B4: 5.11781  Sterimol/L: 14.9094 
 
 Surface and Volume Properties
  Accessible surface: 512.715  Positive charged surface: 371.898  Negative charged surface: 140.817  Volume: 320.5
  Hydrophobic surface: 346.33  Hydrophilic surface: 166.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs01871215
IBS-ZINC03881323