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


APOLLO-ZINC04293746

 MMsINC code: MMs00058840
Type: Neutral
Formula: C7H10N2O4
SMILES:   o1nc(O)c(C(N)CC(O)=O)c1C
InChI:   InChI=1/C7H10N2O4/c1-3-6(7(12)9-13-3)4(8)2-5(10)11/h4H,2,8H2,1H3,(H,9,12)(H,10,11)/t4-/m0/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)=22.7058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.167 g/mol  logS: 0.16339  SlogP: 0.25862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186045  Sterimol/B1: 2.0969  Sterimol/B2: 3.07501  Sterimol/B3: 3.33267
  Sterimol/B4: 6.55828  Sterimol/L: 10.6881 
 
 Surface and Volume Properties
  Accessible surface: 358.624  Positive charged surface: 202.34  Negative charged surface: 156.284  Volume: 158.75
  Hydrophobic surface: 139.013  Hydrophilic surface: 219.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.