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


NCID-ZINC05962459

 MMsINC code: MMs02513885
Type: Neutral
Formula: C28H48O3
SMILES:   OC1C2CC(O)CCC2(C2C(C3CCC(C(CCC(C(C)C)=C)C)C3(CC2)C)C1)CO
InChI:   InChI=1/C28H48O3/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-15-26(31)25-14-20(30)10-13-28(25,16-29)24(21)11-12-27(22,23)5/h17,19-26,29-31H,3,6-16H2,1-2,4-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28+/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)=186.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.689 g/mol  logS: -8.53568  SlogP: 5.5779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671949  Sterimol/B1: 2.20153  Sterimol/B2: 3.8021  Sterimol/B3: 5.18413
  Sterimol/B4: 5.57963  Sterimol/L: 19.7484 
 
 Surface and Volume Properties
  Accessible surface: 691.076  Positive charged surface: 528.989  Negative charged surface: 162.087  Volume: 461.25
  Hydrophobic surface: 485.683  Hydrophilic surface: 205.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.