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


NCID-ZINC04683804

 MMsINC code: MMs02393216
Type: Neutral
Formula: C21H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C)CC
InChI:   InChI=1/C21H34O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h14,16-18,23H,4-13H2,1-3H3/t14-,16-,17+,18+,19-,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)=155.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -5.07559  SlogP: 4.7393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235398  Sterimol/B1: 2.51259  Sterimol/B2: 2.89852  Sterimol/B3: 5.74765
  Sterimol/B4: 6.25031  Sterimol/L: 12.9005 
 
 Surface and Volume Properties
  Accessible surface: 511.35  Positive charged surface: 366.524  Negative charged surface: 144.826  Volume: 332.875
  Hydrophobic surface: 399.897  Hydrophilic surface: 111.453
 
 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.