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


PUBCHEM-ZINC06042417

 MMsINC code: MMs03509190
Type: Neutral
Formula: C15H25NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NC(CCCCC)C
InChI:   InChI=1/C15H25NO3/c1-3-4-5-8-11(2)16-14(17)12-9-6-7-10-13(12)15(18)19/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,16,17)(H,18,19)/t11-,12+,13+/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)=14.1295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.369 g/mol  logS: -2.09226  SlogP: 2.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567244  Sterimol/B1: 2.96961  Sterimol/B2: 3.38453  Sterimol/B3: 3.54982
  Sterimol/B4: 7.26367  Sterimol/L: 15.078 
 
 Surface and Volume Properties
  Accessible surface: 536.983  Positive charged surface: 390.165  Negative charged surface: 146.818  Volume: 280.75
  Hydrophobic surface: 363.683  Hydrophilic surface: 173.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03509191
PUBCHEM-ZINC06042417