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


PUBCHEM-ZINC02020646

 MMsINC code: MMs02855940
Type: Neutral
Formula: C10H19NO4
SMILES:   OC(=O)CC(CNCC(CC(O)=O)C)C
InChI:   InChI=1/C10H19NO4/c1-7(3-9(12)13)5-11-6-8(2)4-10(14)15/h7-8,11H,3-6H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/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)=8.18319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.265 g/mol  logS: 0.07992  SlogP: 0.7976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670944  Sterimol/B1: 2.25785  Sterimol/B2: 2.35262  Sterimol/B3: 3.76651
  Sterimol/B4: 4.8794  Sterimol/L: 16.355 
 
 Surface and Volume Properties
  Accessible surface: 454.636  Positive charged surface: 319.104  Negative charged surface: 135.532  Volume: 214.875
  Hydrophobic surface: 231.525  Hydrophilic surface: 223.111
 
 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


MMs02855941
PUBCHEM-ZINC02020646