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


ASINEX-ZINC04180936

 MMsINC code: MMs00315556
Type: Neutral
Formula: C17H19NO5
SMILES:   OC12C(C(OC(CC)C)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C17H19NO5/c1-4-9(2)23-15(20)13-10(3)18-17(22)12-8-6-5-7-11(12)14(19)16(13,17)21/h5-9,18,21-22H,4H2,1-3H3/t9-,16+,17-/m0/s1

Download   format file 
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)=82.0702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.341 g/mol  logS: -3.23153  SlogP: 1.2895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165477  Sterimol/B1: 2.40262  Sterimol/B2: 4.71722  Sterimol/B3: 5.48746
  Sterimol/B4: 5.79147  Sterimol/L: 14.5015 
 
 Surface and Volume Properties
  Accessible surface: 531.078  Positive charged surface: 320.095  Negative charged surface: 210.983  Volume: 293
  Hydrophobic surface: 368.945  Hydrophilic surface: 162.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.