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


ASINEX-ZINC00887329

 MMsINC code: MMs00208520
Type: Ionized
Formula: C20H18NO5-
SMILES:   O(C(C)C)c1ccc(cc1)C1CC(=O)N(C1=O)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C20H19NO5/c1-12(2)26-16-9-5-13(6-10-16)17-11-18(22)21(19(17)23)15-7-3-14(4-8-15)20(24)25/h3-10,12,17H,11H2,1-2H3,(H,24,25)/p-1/t17-/m1/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)=70.5465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.366 g/mol  logS: -4.53763  SlogP: 1.8844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783255  Sterimol/B1: 3.55978  Sterimol/B2: 4.1524  Sterimol/B3: 4.4677
  Sterimol/B4: 6.39073  Sterimol/L: 17.8906 
 
 Surface and Volume Properties
  Accessible surface: 606.34  Positive charged surface: 323.464  Negative charged surface: 282.877  Volume: 329.875
  Hydrophobic surface: 411.198  Hydrophilic surface: 195.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00208519
ASINEX-ZINC00887329