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


SIAL-ZINC04532020

 MMsINC code: MMs03918115
Type: Neutral
Formula: C24H38O4
SMILES:   OC1CC2C(C3CCC(C(CCC(O)=O)C)C13C)CCC1CC(=O)CCC12C
InChI:   InChI=1/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18+,19-,20+,21+,23-,24+/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)=183.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.564 g/mol  logS: -5.53114  SlogP: 4.6861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855454  Sterimol/B1: 3.35689  Sterimol/B2: 3.4293  Sterimol/B3: 3.85175
  Sterimol/B4: 6.86945  Sterimol/L: 16.9389 
 
 Surface and Volume Properties
  Accessible surface: 600.661  Positive charged surface: 422.621  Negative charged surface: 178.04  Volume: 391.75
  Hydrophobic surface: 391.589  Hydrophilic surface: 209.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs03918116
SIAL-ZINC04532020