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


NCID-ZINC05607890

 MMsINC code: MMs02480183
Type: Neutral
Formula: C22H34O3
SMILES:   O=C1CC2CCC3C4CC(CO)C(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H34O3/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h14-15,17-20,23H,4-12H2,1-3H3/t14-,15+,17+,18-,19+,20+,21+,22+/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)=170.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.511 g/mol  logS: -5.45671  SlogP: 4.0218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110707  Sterimol/B1: 2.1423  Sterimol/B2: 3.57772  Sterimol/B3: 3.71733
  Sterimol/B4: 6.99708  Sterimol/L: 15.0356 
 
 Surface and Volume Properties
  Accessible surface: 546.266  Positive charged surface: 391.983  Negative charged surface: 154.282  Volume: 350.125
  Hydrophobic surface: 412.874  Hydrophilic surface: 133.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.