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


NCID-ZINC05065125

 MMsINC code: MMs02436573
Type: Ionized
Formula: C19H24NO5+
SMILES:   O1C2C3[NH+](C(CC(OC(=O)C(COC(=O)C)c4ccccc4)C3)C12)C
InChI:   InChI=1/C19H23NO5/c1-11(21)23-10-14(12-6-4-3-5-7-12)19(22)24-13-8-15-17-18(25-17)16(9-13)20(15)2/h3-7,13-18H,8-10H2,1-2H3/p+1/t13-,14-,15+,16-,17-,18+/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)=64.8186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.403 g/mol  logS: -2.98437  SlogP: 0.0718  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11777  Sterimol/B1: 2.28721  Sterimol/B2: 3.12608  Sterimol/B3: 4.70636
  Sterimol/B4: 9.01091  Sterimol/L: 15.0374 
 
 Surface and Volume Properties
  Accessible surface: 585.273  Positive charged surface: 403.249  Negative charged surface: 182.024  Volume: 335.125
  Hydrophobic surface: 488.769  Hydrophilic surface: 96.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02436572
NCID-ZINC05065125