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


ASINEX-ZINC00350722

 MMsINC code: MMs00122542
Type: Neutral
Formula: C9H11NO4
SMILES:   o1c(ccc1C)C(=O)NCCC(O)=O
InChI:   InChI=1/C9H11NO4/c1-6-2-3-7(14-6)9(13)10-5-4-8(11)12/h2-3H,4-5H2,1H3,(H,10,13)(H,11,12)

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)=4.62611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: -1.47373  SlogP: 0.79252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153775  Sterimol/B1: 2.315  Sterimol/B2: 2.37613  Sterimol/B3: 2.51211
  Sterimol/B4: 5.83808  Sterimol/L: 14.4309 
 
 Surface and Volume Properties
  Accessible surface: 419.001  Positive charged surface: 253.175  Negative charged surface: 165.826  Volume: 180.875
  Hydrophobic surface: 260.004  Hydrophilic surface: 158.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00122543
ASINEX-ZINC00350722