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


NCID-ZINC01670384

 MMsINC code: MMs02306424
Type: Ionized
Formula: C7H12NO3-
SMILES:   O=C([O-])CCCC(NC=O)C
InChI:   InChI=1/C7H13NO3/c1-6(8-5-9)3-2-4-7(10)11/h5-6H,2-4H2,1H3,(H,8,9)(H,10,11)/p-1/t6-/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)=-1.6223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.177 g/mol  logS: -0.52835  SlogP: -0.9589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901286  Sterimol/B1: 2.39773  Sterimol/B2: 2.72609  Sterimol/B3: 2.81998
  Sterimol/B4: 5.50287  Sterimol/L: 11.8499 
 
 Surface and Volume Properties
  Accessible surface: 360.972  Positive charged surface: 232.157  Negative charged surface: 128.815  Volume: 155.875
  Hydrophobic surface: 168.925  Hydrophilic surface: 192.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02306423
NCID-ZINC01670384