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


PUBCHEM-ZINC06261953

 MMsINC code: MMs03645165
Type: Neutral
Formula: C16H28N2O4
SMILES:   OC1CCCC1NC(=O)CCCCC(=O)NC1CCCC1O
InChI:   InChI=1/C16H28N2O4/c19-13-7-3-5-11(13)17-15(21)9-1-2-10-16(22)18-12-6-4-8-14(12)20/h11-14,19-20H,1-10H2,(H,17,21)(H,18,22)/t11-,12+,13-,14-/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)=44.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.41 g/mol  logS: -1.20628  SlogP: 0.606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240483  Sterimol/B1: 2.97698  Sterimol/B2: 3.01306  Sterimol/B3: 3.44048
  Sterimol/B4: 5.33521  Sterimol/L: 20.2348 
 
 Surface and Volume Properties
  Accessible surface: 623.263  Positive charged surface: 494.582  Negative charged surface: 128.681  Volume: 312.5
  Hydrophobic surface: 451.733  Hydrophilic surface: 171.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.