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


IBS-ZINC00968234

 MMsINC code: MMs01759389
Type: Neutral
Formula: C21H30O2
SMILES:   OC1CC2=CCC3C4CC=C(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16+,18+,19+,20+,21-/m1/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)=132.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -5.08572  SlogP: 4.4354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109112  Sterimol/B1: 1.969  Sterimol/B2: 3.02102  Sterimol/B3: 3.9139
  Sterimol/B4: 6.66939  Sterimol/L: 15.0539 
 
 Surface and Volume Properties
  Accessible surface: 521.035  Positive charged surface: 358.478  Negative charged surface: 162.557  Volume: 326.125
  Hydrophobic surface: 380.071  Hydrophilic surface: 140.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.