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


PUBCHEM-ZINC05912268

 MMsINC code: MMs03441549
Type: Neutral
Formula: C18H26N2O4
SMILES:   O1C2C(C=C3C(C2)(CCCC3C)C)C(CNC2CONC2=O)C1=O
InChI:   InChI=1/C18H26N2O4/c1-10-4-3-5-18(2)7-15-11(6-13(10)18)12(17(22)24-15)8-19-14-9-23-20-16(14)21/h6,10-12,14-15,19H,3-5,7-9H2,1-2H3,(H,20,21)/t10-,11-,12+,14+,15-,18-/m1/s1

Download   format file 
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)=109.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.416 g/mol  logS: -3.54623  SlogP: 1.3202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166591  Sterimol/B1: 2.53147  Sterimol/B2: 3.254  Sterimol/B3: 4.86477
  Sterimol/B4: 7.54433  Sterimol/L: 14.4615 
 
 Surface and Volume Properties
  Accessible surface: 531.25  Positive charged surface: 382.904  Negative charged surface: 148.346  Volume: 315.875
  Hydrophobic surface: 342.892  Hydrophilic surface: 188.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.