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


ASINEX-ZINC00785993

 MMsINC code: MMs00163802
Type: Ionized
Formula: C21H19N2O6-
SMILES:   O(C)c1ccc(cc1)C(=O)C1C(N(CCCC(=O)[O-])C(=O)C1=O)c1ncccc1
InChI:   InChI=1/C21H20N2O6/c1-29-14-9-7-13(8-10-14)19(26)17-18(15-5-2-3-11-22-15)23(21(28)20(17)27)12-4-6-16(24)25/h2-3,5,7-11,17-18H,4,6,12H2,1H3,(H,24,25)/p-1/t17-,18+/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)=66.2507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.391 g/mol  logS: -3.04608  SlogP: 0.6673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845393  Sterimol/B1: 3.46447  Sterimol/B2: 4.59902  Sterimol/B3: 5.06548
  Sterimol/B4: 5.4156  Sterimol/L: 19.8631 
 
 Surface and Volume Properties
  Accessible surface: 650.833  Positive charged surface: 384.889  Negative charged surface: 265.944  Volume: 361.375
  Hydrophobic surface: 445.913  Hydrophilic surface: 204.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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:


MMs00163797
ASINEX-ZINC00785993