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


NCID-ZINC05120966

 MMsINC code: MMs02443183
Type: Neutral
Formula: C8H13NO4
SMILES:   O1CCC(NCCC(O)=O)(C)C1=O
InChI:   InChI=1/C8H13NO4/c1-8(3-5-13-7(8)12)9-4-2-6(10)11/h9H,2-5H2,1H3,(H,10,11)/t8-/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)=30.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.32123  SlogP: -0.2437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137289  Sterimol/B1: 1.97056  Sterimol/B2: 2.66221  Sterimol/B3: 4.3948
  Sterimol/B4: 5.15046  Sterimol/L: 12.5036 
 
 Surface and Volume Properties
  Accessible surface: 377.158  Positive charged surface: 250.833  Negative charged surface: 126.325  Volume: 170.375
  Hydrophobic surface: 193.201  Hydrophilic surface: 183.957
 
 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


MMs02443184
NCID-ZINC05120966