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


NCID-ZINC01592535

 MMsINC code: MMs02247040
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C1NC(CC(C1)C(=O)[O-])CC
InChI:   InChI=1/C8H13NO3/c1-2-6-3-5(8(11)12)4-7(10)9-6/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12)/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)=7.29126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -0.53739  SlogP: -0.9589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102535  Sterimol/B1: 2.7756  Sterimol/B2: 3.15174  Sterimol/B3: 3.88076
  Sterimol/B4: 4.94862  Sterimol/L: 11.5411 
 
 Surface and Volume Properties
  Accessible surface: 354.294  Positive charged surface: 217.957  Negative charged surface: 136.337  Volume: 159.25
  Hydrophobic surface: 184.194  Hydrophilic surface: 170.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02247039
NCID-ZINC01592535