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


NCID-ZINC05855843

 MMsINC code: MMs02508731
Type: Neutral
Formula: C20H34O3
SMILES:   OC1(C2C(CC3(C(=CC1)C(CC3)C(C)C)C)C(CC2O)CO)C
InChI:   InChI=1/C20H34O3/c1-12(2)14-5-7-19(3)10-15-13(11-21)9-17(22)18(15)20(4,23)8-6-16(14)19/h6,12-15,17-18,21-23H,5,7-11H2,1-4H3/b16-6-/t13-,14-,15+,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)=172.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.489 g/mol  logS: -4.45658  SlogP: 3.1354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176038  Sterimol/B1: 3.85624  Sterimol/B2: 4.07199  Sterimol/B3: 4.09543
  Sterimol/B4: 5.26885  Sterimol/L: 13.9484 
 
 Surface and Volume Properties
  Accessible surface: 527.767  Positive charged surface: 408.77  Negative charged surface: 118.997  Volume: 334.25
  Hydrophobic surface: 342.367  Hydrophilic surface: 185.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.