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


ASINEX-ZINC00778906

 MMsINC code: MMs00158560
Type: Tautomer
Formula: C22H23NO5
SMILES:   O(C)c1cc(ccc1)C\1N(CC(O)C)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C22H23NO5/c1-13-7-9-15(10-8-13)20(25)18-19(16-5-4-6-17(11-16)28-3)23(12-14(2)24)22(27)21(18)26/h4-11,14,19,24-25H,12H2,1-3H3/b20-18-/t14-,19+/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)=104.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.51157  SlogP: 2.90162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.296478  Sterimol/B1: 2.39961  Sterimol/B2: 5.04947  Sterimol/B3: 6.35085
  Sterimol/B4: 7.19615  Sterimol/L: 14.0738 
 
 Surface and Volume Properties
  Accessible surface: 602.302  Positive charged surface: 396.374  Negative charged surface: 205.927  Volume: 364.375
  Hydrophobic surface: 431.188  Hydrophilic surface: 171.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00158558
ASINEX-ZINC00778906