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


NCID-ZINC01558429

MMsINC code: MMs02221398

Type: Ionized
Formula: C17H24NO3+
SMILES:   O(C(=O)C(O)(\C=C\C)c1ccccc1)C1CC[NH+](CC1)C
InChI:   InChI=1/C17H23NO3/c1-3-11-17(20,14-7-5-4-6-8-14)16(19)21-15-9-12-18(2)13-10-15/h3-8,11,15,20H,9-10,12-13H2,1-2H3/p+1/b11-3+/t17-/m0/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)=56.7892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.383 g/mol  logS: -2.81658  SlogP: 0.9821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847443  Sterimol/B1: 2.28496  Sterimol/B2: 3.35062  Sterimol/B3: 4.12315
  Sterimol/B4: 9.0918  Sterimol/L: 15.3032 
 
 Surface and Volume Properties
  Accessible surface: 567.563  Positive charged surface: 413.829  Negative charged surface: 153.734  Volume: 306.75
  Hydrophobic surface: 471.884  Hydrophilic surface: 95.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02221397
NCID-ZINC01558429