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


PUBCHEM-ZINC04655137

 MMsINC code: MMs03147521
Type: Neutral
Formula: C20H30O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C=C(C)C(=O)CC1CC3)C
InChI:   InChI=1/C20H30O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h11,13-16,18,22H,4-10H2,1-3H3/t13-,14-,15+,16-,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)=114.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.66584  SlogP: 4.1252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241327  Sterimol/B1: 2.14594  Sterimol/B2: 3.42443  Sterimol/B3: 5.12108
  Sterimol/B4: 6.60435  Sterimol/L: 13.1719 
 
 Surface and Volume Properties
  Accessible surface: 507.214  Positive charged surface: 368.648  Negative charged surface: 138.566  Volume: 313.75
  Hydrophobic surface: 399.572  Hydrophilic surface: 107.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.