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


NCID-ZINC01570980

 MMsINC code: MMs02231190
Type: Ionized
Formula: C10H18NO3-
SMILES:   O=C(NC(CCCCCC)C(=O)[O-])C
InChI:   InChI=1/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)/p-1/t9-/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)=16.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -2.61662  SlogP: 0.2114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621057  Sterimol/B1: 3.01714  Sterimol/B2: 3.14872  Sterimol/B3: 4.13789
  Sterimol/B4: 5.9558  Sterimol/L: 13.4973 
 
 Surface and Volume Properties
  Accessible surface: 452.49  Positive charged surface: 300.25  Negative charged surface: 152.24  Volume: 208.75
  Hydrophobic surface: 305.269  Hydrophilic surface: 147.221
 
 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:


MMs02231189
NCID-ZINC01570980