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


NCID-ZINC04887272

 MMsINC code: MMs02412649
Type: Neutral
Formula: C12H19NO5
SMILES:   OC1C(C2N(C(CC2)C1C(OC)=O)C)C(OC)=O
InChI:   InChI=1/C12H19NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-10,14H,4-5H2,1-3H3/t6-,7+,8-,9+,10-

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)=71.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.286 g/mol  logS: -0.31641  SlogP: -0.5979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3607  Sterimol/B1: 2.53401  Sterimol/B2: 3.3256  Sterimol/B3: 5.58374
  Sterimol/B4: 5.74106  Sterimol/L: 10.8399 
 
 Surface and Volume Properties
  Accessible surface: 429.13  Positive charged surface: 373.25  Negative charged surface: 55.8801  Volume: 237.25
  Hydrophobic surface: 354.439  Hydrophilic surface: 74.691
 
 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


MMs02412650
NCID-ZINC04887272