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


COMGENEX-ZINC06727273

 MMsINC code: MMs01195508
Type: Neutral
Formula: C18H26N2O4
SMILES:   O1C(CCC1=O)C(=O)N(CC1CCC=CC1)C1CCCCNC1=O
InChI:   InChI=1/C18H26N2O4/c21-16-10-9-15(24-16)18(23)20(12-13-6-2-1-3-7-13)14-8-4-5-11-19-17(14)22/h1-2,13-15H,3-12H2,(H,19,22)/t13-,14-,15-/m0/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)=225.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.416 g/mol  logS: -2.23459  SlogP: 1.5456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185668  Sterimol/B1: 2.54486  Sterimol/B2: 3.42383  Sterimol/B3: 4.03177
  Sterimol/B4: 9.0631  Sterimol/L: 12.607 
 
 Surface and Volume Properties
  Accessible surface: 513.587  Positive charged surface: 340.795  Negative charged surface: 172.793  Volume: 313.25
  Hydrophobic surface: 354.779  Hydrophilic surface: 158.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.