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


NCID-ZINC01617795

 MMsINC code: MMs02266808
Type: Neutral
Formula: C9H16N2O5
SMILES:   OC(=O)C(CNC(=O)CCC(N)C(O)=O)C
InChI:   InChI=1/C9H16N2O5/c1-5(8(13)14)4-11-7(12)3-2-6(10)9(15)16/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6-/m0/s1

Download   format file 
Drug Similarity  |  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)=12.8406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: 0.38647  SlogP: -0.9846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582822  Sterimol/B1: 2.28739  Sterimol/B2: 2.31841  Sterimol/B3: 4.33233
  Sterimol/B4: 4.51419  Sterimol/L: 15.5475 
 
 Surface and Volume Properties
  Accessible surface: 462.123  Positive charged surface: 312.08  Negative charged surface: 150.044  Volume: 211.375
  Hydrophobic surface: 164.246  Hydrophilic surface: 297.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02266809
NCID-ZINC01617795