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


CHEMBLOCK-ZINC02565536

 MMsINC code: MMs00532952
Type: Neutral
Formula: C9H12N2O4
SMILES:   O=C1NC(=O)N(CCCC)C(=C1)C(O)=O
InChI:   InChI=1/C9H12N2O4/c1-2-3-4-11-6(8(13)14)5-7(12)10-9(11)15/h5H,2-4H2,1H3,(H,13,14)(H,10,12,15)

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)=-4.25115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -1.6459  SlogP: 0.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952945  Sterimol/B1: 2.10671  Sterimol/B2: 3.88726  Sterimol/B3: 4.27405
  Sterimol/B4: 5.4194  Sterimol/L: 12.6949 
 
 Surface and Volume Properties
  Accessible surface: 399.107  Positive charged surface: 253.413  Negative charged surface: 145.694  Volume: 188.875
  Hydrophobic surface: 178.989  Hydrophilic surface: 220.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00532953
CHEMBLOCK-ZINC02565536