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


NCID-ZINC05340914

 MMsINC code: MMs02453332
Type: Neutral
Formula: C23H38O4
SMILES:   OC1CC2C(C3CCC(C(CC(O)=O)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C23H38O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15+,16-,17-,18+,19-,20-,22+,23-/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)=185.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.553 g/mol  logS: -5.12173  SlogP: 4.0878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862029  Sterimol/B1: 2.78598  Sterimol/B2: 3.29536  Sterimol/B3: 4.11074
  Sterimol/B4: 6.4892  Sterimol/L: 18.2173 
 
 Surface and Volume Properties
  Accessible surface: 582.575  Positive charged surface: 432.089  Negative charged surface: 150.486  Volume: 378.875
  Hydrophobic surface: 374.298  Hydrophilic surface: 208.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02453333
NCID-ZINC05340914