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


PUBCHEM-ZINC05481782

 MMsINC code: MMs03282007
Type: Neutral
Formula: C12H23NO4
SMILES:   O1CCCC(O)(C)C1NC(CC(C)C)C(O)=O
InChI:   InChI=1/C12H23NO4/c1-8(2)7-9(10(14)15)13-11-12(3,16)5-4-6-17-11/h8-9,11,13,16H,4-7H2,1-3H3,(H,14,15)/t9-,11-,12+/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)=68.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -1.61316  SlogP: 0.9628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107875  Sterimol/B1: 2.95678  Sterimol/B2: 3.80062  Sterimol/B3: 4.09898
  Sterimol/B4: 5.52595  Sterimol/L: 13.6208 
 
 Surface and Volume Properties
  Accessible surface: 469.38  Positive charged surface: 345.147  Negative charged surface: 124.234  Volume: 246.375
  Hydrophobic surface: 293.473  Hydrophilic surface: 175.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03282008
PUBCHEM-ZINC05481782