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


IBS-ZINC01823645

 MMsINC code: MMs01777463
Type: Ionized
Formula: C15H23N2O4+
SMILES:   O(CC(O)COCCO)c1cc2c([nH]cc2CC[NH3+])cc1
InChI:   InChI=1/C15H22N2O4/c16-4-3-11-8-17-15-2-1-13(7-14(11)15)21-10-12(19)9-20-6-5-18/h1-2,7-8,12,17-19H,3-6,9-10,16H2/p+1/t12-/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)=54.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.359 g/mol  logS: -1.16472  SlogP: -0.29913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233295  Sterimol/B1: 2.99954  Sterimol/B2: 3.25566  Sterimol/B3: 3.27369
  Sterimol/B4: 7.18919  Sterimol/L: 18.0854 
 
 Surface and Volume Properties
  Accessible surface: 590.827  Positive charged surface: 457.896  Negative charged surface: 127.93  Volume: 291.125
  Hydrophobic surface: 374.681  Hydrophilic surface: 216.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01777462
IBS-ZINC01823645