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


NCID-ZINC01587884

 MMsINC code: MMs02243575
Type: Neutral
Formula: C12H20N2O8
SMILES:   OC(=O)CN(C(CCN(CC(O)=O)CC(O)=O)C)CC(O)=O
InChI:   InChI=1/C12H20N2O8/c1-8(14(6-11(19)20)7-12(21)22)2-3-13(4-9(15)16)5-10(17)18/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t8-/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)=95.7526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.298 g/mol  logS: 0.10134  SlogP: -1.2926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259034  Sterimol/B1: 2.42377  Sterimol/B2: 4.07124  Sterimol/B3: 5.85213
  Sterimol/B4: 8.23914  Sterimol/L: 13.2002 
 
 Surface and Volume Properties
  Accessible surface: 531.964  Positive charged surface: 347.829  Negative charged surface: 184.135  Volume: 277.25
  Hydrophobic surface: 173.352  Hydrophilic surface: 358.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02243576
NCID-ZINC01587884