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


NCID-ZINC01686349

 MMsINC code: MMs02319269
Type: Ionized
Formula: C8H14NO3-
SMILES:   O=C(NCCCC)CCC(=O)[O-]
InChI:   InChI=1/C8H15NO3/c1-2-3-6-9-7(10)4-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)/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)=-5.89166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -0.82744  SlogP: -0.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294773  Sterimol/B1: 2.37308  Sterimol/B2: 2.38259  Sterimol/B3: 3.12536
  Sterimol/B4: 4.0712  Sterimol/L: 15.2482 
 
 Surface and Volume Properties
  Accessible surface: 409.657  Positive charged surface: 274.46  Negative charged surface: 135.197  Volume: 173.75
  Hydrophobic surface: 236.729  Hydrophilic surface: 172.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02319268
NCID-ZINC01686349