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


NCID-ZINC04897357

 MMsINC code: MMs02414368
Type: Neutral
Formula: C6H9NO3
SMILES:   O=C1NC(C(O)=O)C(C1)C
InChI:   InChI=1/C6H9NO3/c1-3-2-4(8)7-5(3)6(9)10/h3,5H,2H2,1H3,(H,7,8)(H,9,10)/t3-,5+/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)=24.6357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: -0.19325  SlogP: -0.4044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264133  Sterimol/B1: 2.55331  Sterimol/B2: 3.08389  Sterimol/B3: 3.18913
  Sterimol/B4: 4.99115  Sterimol/L: 9.25123 
 
 Surface and Volume Properties
  Accessible surface: 301.442  Positive charged surface: 195.414  Negative charged surface: 106.028  Volume: 127.875
  Hydrophobic surface: 123.196  Hydrophilic surface: 178.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02414369
NCID-ZINC04897357