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


NCID-ZINC01689825

 MMsINC code: MMs02322232
Type: Ionized
Formula: C12H20NO2-
SMILES:   O=C([O-])CCCCCCCCCCC#N
InChI:   InChI=1/C12H21NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-10H2,(H,14,15)/p-1

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)=3.26592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -3.4829  SlogP: 2.16088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234303  Sterimol/B1: 2.36811  Sterimol/B2: 2.37226  Sterimol/B3: 2.92485
  Sterimol/B4: 3.3764  Sterimol/L: 19.6442 
 
 Surface and Volume Properties
  Accessible surface: 504.949  Positive charged surface: 355.1  Negative charged surface: 149.849  Volume: 229.5
  Hydrophobic surface: 327.292  Hydrophilic surface: 177.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02322231
NCID-ZINC01689825