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


NCID-ZINC04962025

 MMsINC code: MMs02418683
Type: Neutral
Formula: C12H21NO5
SMILES:   OC1C(C(OC)=O)C(N(C)C(C)C1C(OC)=O)C
InChI:   InChI=1/C12H21NO5/c1-6-8(11(15)17-4)10(14)9(12(16)18-5)7(2)13(6)3/h6-10,14H,1-5H3/t6-,7-,8+,9+/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)=75.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.302 g/mol  logS: -0.41845  SlogP: -0.3519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214228  Sterimol/B1: 2.44255  Sterimol/B2: 3.9569  Sterimol/B3: 3.99137
  Sterimol/B4: 8.76873  Sterimol/L: 11.867 
 
 Surface and Volume Properties
  Accessible surface: 461.562  Positive charged surface: 386.735  Negative charged surface: 74.8273  Volume: 246
  Hydrophobic surface: 350.332  Hydrophilic surface: 111.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02418684
NCID-ZINC04962025