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


NCID-ZINC01707140

 MMsINC code: MMs02335445
Type: Ionized
Formula: C12H11N2O4-
SMILES:   O1C2COc3n(C1C([O-])C2O)c1c(n3)cccc1
InChI:   InChI=1/C12H11N2O4/c15-9-8-5-17-12-13-6-3-1-2-4-7(6)14(12)11(18-8)10(9)16/h1-4,8-11,15H,5H2/q-1/t8-,9+,10-,11-/m1/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)=71.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.23 g/mol  logS: -2.3382  SlogP: 0.5816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814326  Sterimol/B1: 2.86291  Sterimol/B2: 3.70348  Sterimol/B3: 4.06584
  Sterimol/B4: 4.78058  Sterimol/L: 12.2659 
 
 Surface and Volume Properties
  Accessible surface: 407.921  Positive charged surface: 232.547  Negative charged surface: 175.375  Volume: 210
  Hydrophobic surface: 259.472  Hydrophilic surface: 148.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02335444
NCID-ZINC01707140