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


IBS-ZINC05322394

 MMsINC code: MMs01938624
Type: Neutral
Formula: C18H24N2O5
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NC(C(O)=O)C)cccc2
InChI:   InChI=1/C18H24N2O5/c1-11(16(22)23)19-15(21)14-9-12-7-5-6-8-13(12)10-20(14)17(24)25-18(2,3)4/h5-8,11,14H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t11-,14+/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)=89.6919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -3.16296  SlogP: 2.20407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112254  Sterimol/B1: 1.97981  Sterimol/B2: 3.4372  Sterimol/B3: 3.94905
  Sterimol/B4: 10.3996  Sterimol/L: 15.4162 
 
 Surface and Volume Properties
  Accessible surface: 592.966  Positive charged surface: 389.65  Negative charged surface: 203.316  Volume: 329.75
  Hydrophobic surface: 412.025  Hydrophilic surface: 180.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01938625
IBS-ZINC05322394