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


PUBCHEM-ZINC05559769

 MMsINC code: MMs03306979
Type: Neutral
Formula: C14H21NO5
SMILES:   O1C(CN(CC1C)C(=O)C1C2OC(CC2)C1C(O)=O)C
InChI:   InChI=1/C14H21NO5/c1-7-5-15(6-8(2)19-7)13(16)11-9-3-4-10(20-9)12(11)14(17)18/h7-12H,3-6H2,1-2H3,(H,17,18)/t7-,8-,9+,10-,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)=69.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.324 g/mol  logS: -0.95568  SlogP: 0.5004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168576  Sterimol/B1: 2.93062  Sterimol/B2: 3.50656  Sterimol/B3: 4.3361
  Sterimol/B4: 5.21526  Sterimol/L: 13.4589 
 
 Surface and Volume Properties
  Accessible surface: 478.094  Positive charged surface: 335.939  Negative charged surface: 142.155  Volume: 261.375
  Hydrophobic surface: 295.17  Hydrophilic surface: 182.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03306980
PUBCHEM-ZINC05559769