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


PUBCHEM-ZINC05591105

 MMsINC code: MMs03315758
Type: Neutral
Formula: C12H23NO3
SMILES:   O(C(=O)CNC(=O)C(CCCC)CC)CC
InChI:   InChI=1/C12H23NO3/c1-4-7-8-10(5-2)12(15)13-9-11(14)16-6-3/h10H,4-9H2,1-3H3,(H,13,15)/t10-/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)=24.9217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -2.97027  SlogP: 1.8821  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037074  Sterimol/B1: 2.21936  Sterimol/B2: 2.57128  Sterimol/B3: 3.41466
  Sterimol/B4: 8.54839  Sterimol/L: 16.594 
 
 Surface and Volume Properties
  Accessible surface: 521.317  Positive charged surface: 393.697  Negative charged surface: 127.62  Volume: 245.875
  Hydrophobic surface: 377.091  Hydrophilic surface: 144.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.