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


PUBCHEM-ZINC05453618

 MMsINC code: MMs03273602
Type: Ionized
Formula: C15H30NO4+
SMILES:   O(C)C1(CCCCC1)C(OCC(O)C[NH+](CC)CC)=O
InChI:   InChI=1/C15H29NO4/c1-4-16(5-2)11-13(17)12-20-14(18)15(19-3)9-7-6-8-10-15/h13,17H,4-12H2,1-3H3/p+1/t13-/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)=51.4042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.408 g/mol  logS: -1.93787  SlogP: 0.1645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646908  Sterimol/B1: 2.39862  Sterimol/B2: 3.53428  Sterimol/B3: 4.0697
  Sterimol/B4: 6.29627  Sterimol/L: 16.339 
 
 Surface and Volume Properties
  Accessible surface: 571.365  Positive charged surface: 461.213  Negative charged surface: 110.152  Volume: 306.25
  Hydrophobic surface: 460.389  Hydrophilic surface: 110.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs03273601
PUBCHEM-ZINC05453618