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


PUBCHEM-ZINC05821468

 MMsINC code: MMs03400511
Type: Neutral
Formula: C9H17NO4
SMILES:   O(CC(NC(=O)C)C(O)=O)CCCC
InChI:   InChI=1/C9H17NO4/c1-3-4-5-14-6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t8-/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)=20.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -0.95315  SlogP: 0.3924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09356  Sterimol/B1: 2.99539  Sterimol/B2: 3.21203  Sterimol/B3: 4.17647
  Sterimol/B4: 5.68122  Sterimol/L: 14.078 
 
 Surface and Volume Properties
  Accessible surface: 454.037  Positive charged surface: 322.541  Negative charged surface: 131.496  Volume: 200.875
  Hydrophobic surface: 301.211  Hydrophilic surface: 152.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03400512
PUBCHEM-ZINC05821468