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


IBS-ZINC02134385

 MMsINC code: MMs01793632
Type: Ionized
Formula: C10H21NO4P-
SMILES:   P(=O)([O-])(CC(CC(C)C)C(=O)[O-])CCC[NH3+]
InChI:   InChI=1/C10H22NO4P/c1-8(2)6-9(10(12)13)7-16(14,15)5-3-4-11/h8-9H,3-7,11H2,1-2H3,(H,12,13)(H,14,15)/p-1/t9-/m1/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)=7.71966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.255 g/mol  logS: -0.83754  SlogP: -2.4012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692507  Sterimol/B1: 2.12739  Sterimol/B2: 3.38116  Sterimol/B3: 4.8438
  Sterimol/B4: 5.50456  Sterimol/L: 15.3191 
 
 Surface and Volume Properties
  Accessible surface: 490.515  Positive charged surface: 327.627  Negative charged surface: 162.888  Volume: 239.125
  Hydrophobic surface: 243.487  Hydrophilic surface: 247.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs01793631
IBS-ZINC02134385