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


PUBCHEM-ZINC03651654

 MMsINC code: MMs03034215
Type: Ionized
Formula: C8H15N2O3-
SMILES:   O=C(NCC)CNC(CC)C(=O)[O-]
InChI:   InChI=1/C8H16N2O3/c1-3-6(8(12)13)10-5-7(11)9-4-2/h6,10H,3-5H2,1-2H3,(H,9,11)(H,12,13)/p-1/t6-/m0/s1

Download   format file 
Drug Similarity  |  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)=38.3568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.219 g/mol  logS: -0.64253  SlogP: -1.7594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994896  Sterimol/B1: 2.39913  Sterimol/B2: 3.1422  Sterimol/B3: 3.91553
  Sterimol/B4: 5.42725  Sterimol/L: 12.4629 
 
 Surface and Volume Properties
  Accessible surface: 404.846  Positive charged surface: 265.01  Negative charged surface: 139.836  Volume: 186.625
  Hydrophobic surface: 231.377  Hydrophilic surface: 173.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03034214
PUBCHEM-ZINC03651654