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


PUBCHEM-ZINC02048624

 MMsINC code: MMs02865855
Type: Neutral
Formula: C9H20N2O3
SMILES:   O(CC(O)C)C(=O)NCCCN(C)C
InChI:   InChI=1/C9H20N2O3/c1-8(12)7-14-9(13)10-5-4-6-11(2)3/h8,12H,4-7H2,1-3H3,(H,10,13)/t8-/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)=7.02741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.27 g/mol  logS: -0.06426  SlogP: 0.0451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360115  Sterimol/B1: 2.32109  Sterimol/B2: 2.57395  Sterimol/B3: 3.74052
  Sterimol/B4: 4.89159  Sterimol/L: 15.585 
 
 Surface and Volume Properties
  Accessible surface: 476.22  Positive charged surface: 405.281  Negative charged surface: 70.9391  Volume: 213.875
  Hydrophobic surface: 342.208  Hydrophilic surface: 134.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02865856
PUBCHEM-ZINC02048624