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


AURORAFEINCHEMIE-ZINC04000400

 MMsINC code: MMs00460624
Type: Neutral
Formula: C17H22N2O5
SMILES:   O(C)c1c2c(n(C)c(c2)C(=O)NC(C(C)C)C(O)=O)c(OC)cc1
InChI:   InChI=1/C17H22N2O5/c1-9(2)14(17(21)22)18-16(20)11-8-10-12(23-4)6-7-13(24-5)15(10)19(11)3/h6-9,14H,1-5H3,(H,18,20)(H,21,22)/t14-/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)=82.7107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.372 g/mol  logS: -2.69519  SlogP: 2.3937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461732  Sterimol/B1: 3.26384  Sterimol/B2: 3.77876  Sterimol/B3: 5.01306
  Sterimol/B4: 6.72245  Sterimol/L: 15.0379 
 
 Surface and Volume Properties
  Accessible surface: 582.037  Positive charged surface: 437.191  Negative charged surface: 139.575  Volume: 315.75
  Hydrophobic surface: 432.807  Hydrophilic surface: 149.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00460625
AURORAFEINCHEMIE-ZINC04000400