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


PEAKDALE-ZINC01739641

 MMsINC code: MMs02614652
Type: Ionized
Formula: C12H20NO4-
SMILES:   OCCCNC(=O)CC1(CCCC1)CC(=O)[O-]
InChI:   InChI=1/C12H21NO4/c14-7-3-6-13-10(15)8-12(9-11(16)17)4-1-2-5-12/h14H,1-9H2,(H,13,15)(H,16,17)/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)=5.24918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.295 g/mol  logS: -1.94308  SlogP: -0.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967819  Sterimol/B1: 2.7429  Sterimol/B2: 3.01907  Sterimol/B3: 4.08534
  Sterimol/B4: 5.97142  Sterimol/L: 14.5114 
 
 Surface and Volume Properties
  Accessible surface: 462.892  Positive charged surface: 323.707  Negative charged surface: 139.185  Volume: 235.25
  Hydrophobic surface: 315.402  Hydrophilic surface: 147.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02614651
PEAKDALE-ZINC01739641