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


ASINEX-ZINC00249761

 MMsINC code: MMs00099336
Type: Neutral
Formula: C18H19NO5
SMILES:   O(C(=O)C=1C2(O)C(O)(NC=1C)c1c(cccc1)C2=O)C1CCCC1
InChI:   InChI=1/C18H19NO5/c1-10-14(16(21)24-11-6-2-3-7-11)17(22)15(20)12-8-4-5-9-13(12)18(17,23)19-10/h4-5,8-9,11,19,22-23H,2-3,6-7H2,1H3/t17-,18-/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)=142.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.352 g/mol  logS: -3.33126  SlogP: 1.4336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673351  Sterimol/B1: 2.21365  Sterimol/B2: 3.34066  Sterimol/B3: 3.82163
  Sterimol/B4: 9.01705  Sterimol/L: 15.4234 
 
 Surface and Volume Properties
  Accessible surface: 552.815  Positive charged surface: 366.837  Negative charged surface: 185.978  Volume: 302.25
  Hydrophobic surface: 416.201  Hydrophilic surface: 136.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.