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


PUBCHEM-ZINC01853480

 MMsINC code: MMs02827054
Type: Ionized
Formula: C17H29N2O4+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(NC(OCCCC)=O)cc1
InChI:   InChI=1/C17H28N2O4/c1-4-5-10-22-17(21)19-14-6-8-16(9-7-14)23-12-15(20)11-18-13(2)3/h6-9,13,15,18,20H,4-5,10-12H2,1-3H3,(H,19,21)/p+1/t15-/m1/s1

Download   format file 
Drug Similarity  |  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)=25.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.429 g/mol  logS: -2.9528  SlogP: 1.7467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317146  Sterimol/B1: 2.50721  Sterimol/B2: 3.87192  Sterimol/B3: 4.3634
  Sterimol/B4: 5.28557  Sterimol/L: 23.1106 
 
 Surface and Volume Properties
  Accessible surface: 675.144  Positive charged surface: 496.974  Negative charged surface: 178.169  Volume: 338.375
  Hydrophobic surface: 499.683  Hydrophilic surface: 175.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02827053
PUBCHEM-ZINC01853480