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


PUBCHEM-ZINC02839249

 MMsINC code: MMs02934829
Type: Ionized
Formula: C9H15N2O3-
SMILES:   O=C1NC(CCN1)CCCCC(=O)[O-]
InChI:   InChI=1/C9H16N2O3/c12-8(13)4-2-1-3-7-5-6-10-9(14)11-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)/p-1/t7-/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)=-29.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -0.69846  SlogP: -0.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534342  Sterimol/B1: 2.4963  Sterimol/B2: 2.66258  Sterimol/B3: 3.12536
  Sterimol/B4: 5.72528  Sterimol/L: 13.8766 
 
 Surface and Volume Properties
  Accessible surface: 413.842  Positive charged surface: 283.739  Negative charged surface: 130.104  Volume: 191.375
  Hydrophobic surface: 217.007  Hydrophilic surface: 196.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02934828
PUBCHEM-ZINC02839249