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


PUBCHEM-ZINC04774430

 MMsINC code: MMs03169277
Type: Ionized
Formula: C20H19N2O6-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1n1cc(c2c1cccc2)C(=O)c1cccnc1
InChI:   InChI=1/C20H19N2O6/c23-10-15-17(25)18(26)19(27)20(28-15)22-9-13(12-5-1-2-6-14(12)22)16(24)11-4-3-7-21-8-11/h1-9,15,17-20,23,25-26H,10H2/q-1/t15-,17+,18+,19+,20+/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)=103.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.38 g/mol  logS: -1.81703  SlogP: 0.7734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109447  Sterimol/B1: 2.84546  Sterimol/B2: 4.11637  Sterimol/B3: 4.41549
  Sterimol/B4: 8.15913  Sterimol/L: 15.9538 
 
 Surface and Volume Properties
  Accessible surface: 580.071  Positive charged surface: 335.554  Negative charged surface: 242.046  Volume: 341.375
  Hydrophobic surface: 390.607  Hydrophilic surface: 189.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03169276
PUBCHEM-ZINC04774430