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


PUBCHEM-ZINC02850924

 MMsINC code: MMs02938177
Type: Neutral
Formula: C12H22N2O4
SMILES:   O1CCCC1CNC(=O)C(=O)NCCCCCO
InChI:   InChI=1/C12H22N2O4/c15-7-3-1-2-6-13-11(16)12(17)14-9-10-5-4-8-18-10/h10,15H,1-9H2,(H,13,16)(H,14,17)/t10-/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)=39.5158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.318 g/mol  logS: -1.03347  SlogP: -0.4396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173893  Sterimol/B1: 2.47665  Sterimol/B2: 3.28641  Sterimol/B3: 3.41301
  Sterimol/B4: 3.69026  Sterimol/L: 20.238 
 
 Surface and Volume Properties
  Accessible surface: 551.016  Positive charged surface: 437.839  Negative charged surface: 113.178  Volume: 254
  Hydrophobic surface: 381.574  Hydrophilic surface: 169.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.