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


PUBCHEM-ZINC03200678

 MMsINC code: MMs03007506
Type: Neutral
Formula: C7H13NO4
SMILES:   OC(=O)C(CC(N)C(O)=O)CC
InChI:   InChI=1/C7H13NO4/c1-2-4(6(9)10)3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1

Download   format file 
Drug Similarity  |  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)=23.3996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: -0.07426  SlogP: -0.1008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191184  Sterimol/B1: 2.37949  Sterimol/B2: 3.1762  Sterimol/B3: 3.7977
  Sterimol/B4: 5.67158  Sterimol/L: 10.4618 
 
 Surface and Volume Properties
  Accessible surface: 363.29  Positive charged surface: 243.233  Negative charged surface: 120.058  Volume: 162.875
  Hydrophobic surface: 118.21  Hydrophilic surface: 245.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03007507
PUBCHEM-ZINC03200678