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


IBS-ZINC04025309

 MMsINC code: MMs01874694
Type: Neutral
Formula: C21H28O3
SMILES:   O=C1CCC2(C3C(C4CC=C(C(=O)CO)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C21H28O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h6,11,15-17,22H,3-5,7-10,12H2,1-2H3/t15-,16-,17-,20-,21-/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)=139.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -5.72316  SlogP: 3.616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114688  Sterimol/B1: 1.969  Sterimol/B2: 3.91902  Sterimol/B3: 4.99204
  Sterimol/B4: 5.44439  Sterimol/L: 15.1189 
 
 Surface and Volume Properties
  Accessible surface: 523.526  Positive charged surface: 341.74  Negative charged surface: 181.786  Volume: 326.5
  Hydrophobic surface: 341.069  Hydrophilic surface: 182.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.