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


AURORAFEINCHEMIE-ZINC02095351

 MMsINC code: MMs00449629
Type: Ionized
Formula: C19H22NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(C(C)C)C(=O)[O-])c2)C(=CC1=O)CCC
InChI:   InChI=1/C19H23NO6/c1-4-5-12-8-17(22)26-15-9-13(6-7-14(12)15)25-10-16(21)20-18(11(2)3)19(23)24/h6-9,11,18H,4-5,10H2,1-3H3,(H,20,21)(H,23,24)/p-1/t18-/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)=80.2144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.386 g/mol  logS: -5.34183  SlogP: 1.0586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285788  Sterimol/B1: 2.17663  Sterimol/B2: 3.42263  Sterimol/B3: 3.8762
  Sterimol/B4: 8.59586  Sterimol/L: 18.6721 
 
 Surface and Volume Properties
  Accessible surface: 643.352  Positive charged surface: 382.126  Negative charged surface: 261.226  Volume: 341
  Hydrophobic surface: 397.81  Hydrophilic surface: 245.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs00449628
AURORAFEINCHEMIE-ZINC02095351