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


NCID-ZINC05124392

 MMsINC code: MMs02443572
Type: Ionized
Formula: C9H11NO5-2
SMILES:   O=C1NC(C(=O)[O-])C(C(C)C)C1C(=O)[O-]
InChI:   InChI=1/C9H13NO5/c1-3(2)4-5(8(12)13)7(11)10-6(4)9(14)15/h3-6H,1-2H3,(H,10,11)(H,12,13)(H,14,15)/p-2/t4-,5+,6+/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)=46.6367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.189 g/mol  logS: -1.61499  SlogP: -3.127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.423618  Sterimol/B1: 1.98902  Sterimol/B2: 2.93075  Sterimol/B3: 4.88485
  Sterimol/B4: 5.32776  Sterimol/L: 9.21535 
 
 Surface and Volume Properties
  Accessible surface: 368.712  Positive charged surface: 183.862  Negative charged surface: 184.85  Volume: 183.75
  Hydrophobic surface: 127.644  Hydrophilic surface: 241.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02443571
NCID-ZINC05124392