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


PUBCHEM-ZINC04831170

 MMsINC code: MMs03177009
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CC2=CCC3C4CCC(CO)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C20H32O2/c1-19-9-7-15(22)11-13(19)3-5-16-17-6-4-14(12-21)20(17,2)10-8-18(16)19/h3,14-18,21-22H,4-12H2,1-2H3/t14-,15+,16-,17+,18+,19+,20+/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)=112.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -4.94686  SlogP: 3.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248987  Sterimol/B1: 3.14059  Sterimol/B2: 3.33213  Sterimol/B3: 5.34401
  Sterimol/B4: 5.64654  Sterimol/L: 13.7315 
 
 Surface and Volume Properties
  Accessible surface: 505.491  Positive charged surface: 391.09  Negative charged surface: 114.401  Volume: 317.875
  Hydrophobic surface: 371.093  Hydrophilic surface: 134.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.