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


VITASM-ZINC04679853

 MMsINC code: MMs03955923
Type: Ionized
Formula: C13H22NO3-
SMILES:   O=C(NC1CCCC(C)C1C)CCCC(=O)[O-]
InChI:   InChI=1/C13H23NO3/c1-9-5-3-6-11(10(9)2)14-12(15)7-4-8-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t9-,10+,11-/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)=12.1368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.323 g/mol  logS: -2.17314  SlogP: 0.8475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107743  Sterimol/B1: 2.45425  Sterimol/B2: 3.06981  Sterimol/B3: 4.67758
  Sterimol/B4: 5.76144  Sterimol/L: 15.3363 
 
 Surface and Volume Properties
  Accessible surface: 486.938  Positive charged surface: 335.412  Negative charged surface: 151.526  Volume: 251
  Hydrophobic surface: 325.406  Hydrophilic surface: 161.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03955922
VITASM-ZINC04679853