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


IBS-ZINC02398767

 MMsINC code: MMs01851098
Type: Neutral
Formula: C23H33NO4
SMILES:   O1CCC(N(C(C)c2ccccc2)C(=O)C2CCCCC2C(O)=O)CC1(C)C
InChI:   InChI=1/C23H33NO4/c1-16(17-9-5-4-6-10-17)24(18-13-14-28-23(2,3)15-18)21(25)19-11-7-8-12-20(19)22(26)27/h4-6,9-10,16,18-20H,7-8,11-15H2,1-3H3,(H,26,27)/t16-,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)=106.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.52 g/mol  logS: -4.19329  SlogP: 4.5203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.397441  Sterimol/B1: 2.1073  Sterimol/B2: 4.15333  Sterimol/B3: 6.80521
  Sterimol/B4: 7.40477  Sterimol/L: 12.7241 
 
 Surface and Volume Properties
  Accessible surface: 594.925  Positive charged surface: 413.313  Negative charged surface: 181.611  Volume: 385.125
  Hydrophobic surface: 457.238  Hydrophilic surface: 137.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01851099
IBS-ZINC02398767