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


PUBCHEM-ZINC06594194

 MMsINC code: MMs03812608
Type: Neutral
Formula: C15H25NO4
SMILES:   O1CCCC1CN(C(=O)C1CCCCC1C(O)=O)CC
InChI:   InChI=1/C15H25NO4/c1-2-16(10-11-6-5-9-20-11)14(17)12-7-3-4-8-13(12)15(18)19/h11-13H,2-10H2,1H3,(H,18,19)/t11-,12-,13-/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)=48.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.368 g/mol  logS: -1.77097  SlogP: 1.9049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747466  Sterimol/B1: 2.07395  Sterimol/B2: 2.88119  Sterimol/B3: 3.39334
  Sterimol/B4: 9.09515  Sterimol/L: 14.3398 
 
 Surface and Volume Properties
  Accessible surface: 508.452  Positive charged surface: 400.867  Negative charged surface: 107.585  Volume: 281.375
  Hydrophobic surface: 402.434  Hydrophilic surface: 106.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03812609
PUBCHEM-ZINC06594194