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


NCID-ZINC05706485

 MMsINC code: MMs02487168
Type: Ionized
Formula: C10H15N2O6-
SMILES:   O1C(CO)C(O)C([O-])C1N1C=CC(O)CNC1=O
InChI:   InChI=1/C10H15N2O6/c13-4-6-7(15)8(16)9(18-6)12-2-1-5(14)3-11-10(12)17/h1-2,5-9,13-15H,3-4H2,(H,11,17)/q-1/t5-,6+,7-,8-,9-/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)=43.4416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.238 g/mol  logS: 0.64668  SlogP: -2.2366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122002  Sterimol/B1: 3.40184  Sterimol/B2: 3.6891  Sterimol/B3: 3.78261
  Sterimol/B4: 4.70487  Sterimol/L: 12.7003 
 
 Surface and Volume Properties
  Accessible surface: 438.781  Positive charged surface: 289.643  Negative charged surface: 149.138  Volume: 218.375
  Hydrophobic surface: 200.691  Hydrophilic surface: 238.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs02487167
NCID-ZINC05706485