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


ENAMINE-ZINC03357022

 MMsINC code: MMs01393377
Type: Ionized
Formula: C12H18NO4-
SMILES:   O1CCN(CC1)C(=O)CC1(CCCC1)C(=O)[O-]
InChI:   InChI=1/C12H19NO4/c14-10(13-5-7-17-8-6-13)9-12(11(15)16)3-1-2-4-12/h1-9H2,(H,15,16)/p-1

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)=46.6887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.279 g/mol  logS: -1.30067  SlogP: -0.4544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119123  Sterimol/B1: 2.71896  Sterimol/B2: 3.05418  Sterimol/B3: 4.60754
  Sterimol/B4: 4.88861  Sterimol/L: 12.8069 
 
 Surface and Volume Properties
  Accessible surface: 441.898  Positive charged surface: 328.305  Negative charged surface: 113.594  Volume: 229.125
  Hydrophobic surface: 344.796  Hydrophilic surface: 97.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs01393376
ENAMINE-ZINC03357022