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


PUBCHEM-ZINC04598847

 MMsINC code: MMs03139670
Type: Neutral
Formula: C17H30N2O3
SMILES:   O1CCCC1CNC(=O)CCC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C17H30N2O3/c1-12-5-3-7-15(13(12)2)19-17(21)9-8-16(20)18-11-14-6-4-10-22-14/h12-15H,3-11H2,1-2H3,(H,18,20)(H,19,21)/t12-,13+,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)=32.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.438 g/mol  logS: -2.58267  SlogP: 2.0027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232224  Sterimol/B1: 2.91794  Sterimol/B2: 3.15771  Sterimol/B3: 3.31123
  Sterimol/B4: 5.68708  Sterimol/L: 20.4613 
 
 Surface and Volume Properties
  Accessible surface: 619.524  Positive charged surface: 484.755  Negative charged surface: 134.769  Volume: 322.125
  Hydrophobic surface: 489.017  Hydrophilic surface: 130.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.