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


NCID-ZINC01718526

 MMsINC code: MMs02343855
Type: Ionized
Formula: C8H13N2O3-
SMILES:   O=C([O-])C1CCCCC1NC(=O)N
InChI:   InChI=1/C8H14N2O3/c9-8(13)10-6-4-2-1-3-5(6)7(11)12/h5-6H,1-4H2,(H,11,12)(H3,9,10,13)/p-1/t5-,6-/m0/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)=-30.1972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.203 g/mol  logS: -0.99246  SlogP: -1.0366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096481  Sterimol/B1: 2.58076  Sterimol/B2: 3.32303  Sterimol/B3: 3.589
  Sterimol/B4: 5.47567  Sterimol/L: 11.1632 
 
 Surface and Volume Properties
  Accessible surface: 361.415  Positive charged surface: 247.047  Negative charged surface: 114.368  Volume: 169.625
  Hydrophobic surface: 179.068  Hydrophilic surface: 182.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02343854
NCID-ZINC01718526