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


NCID-ZINC01657837

 MMsINC code: MMs02295912
Type: Ionized
Formula: C17H22NO4+
SMILES:   O(C)c1ccc2c(C34CC(=O)CCC3(O)C([NH2+]CC4)C2)c1O
InChI:   InChI=1/C17H21NO4/c1-22-12-3-2-10-8-13-17(21)5-4-11(19)9-16(17,6-7-18-13)14(10)15(12)20/h2-3,13,18,20-21H,4-9H2,1H3/p+1/t13-,16-,17-/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)=79.1725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.366 g/mol  logS: -1.37775  SlogP: 0.01447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283706  Sterimol/B1: 3.93963  Sterimol/B2: 4.14374  Sterimol/B3: 4.66171
  Sterimol/B4: 5.21215  Sterimol/L: 12.8176 
 
 Surface and Volume Properties
  Accessible surface: 478.183  Positive charged surface: 380.262  Negative charged surface: 97.9213  Volume: 288.625
  Hydrophobic surface: 347.534  Hydrophilic surface: 130.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02295911
NCID-ZINC01657837