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


NCID-ZINC01560200

 MMsINC code: MMs02222689
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1N(C)C(CC1)C(O)=O
InChI:   InChI=1/C7H11NO4/c1-8-4(6(9)10)2-3-5(8)7(11)12/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,5-/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)=63.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: -0.03249  SlogP: -0.3816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193875  Sterimol/B1: 2.3151  Sterimol/B2: 2.43666  Sterimol/B3: 3.92636
  Sterimol/B4: 5.71583  Sterimol/L: 11.1564 
 
 Surface and Volume Properties
  Accessible surface: 344.353  Positive charged surface: 240.068  Negative charged surface: 104.285  Volume: 152.625
  Hydrophobic surface: 168.401  Hydrophilic surface: 175.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02222690
NCID-ZINC01560200