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


PUBCHEM-ZINC06761090

 MMsINC code: MMs03854392
Type: Neutral
Formula: C7H11NO4
SMILES:   OC1C(N)C=C(CC1O)C(O)=O
InChI:   InChI=1/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/t4-,5-,6+/m1/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)=25.9213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.58117  SlogP: -1.5498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161136  Sterimol/B1: 2.57143  Sterimol/B2: 2.92279  Sterimol/B3: 3.64542
  Sterimol/B4: 5.07143  Sterimol/L: 10.5605 
 
 Surface and Volume Properties
  Accessible surface: 341.802  Positive charged surface: 238.773  Negative charged surface: 103.028  Volume: 151.875
  Hydrophobic surface: 94.6352  Hydrophilic surface: 247.1668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.