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


NCID-ZINC01695594

 MMsINC code: MMs02326539
Type: Neutral
Formula: C9H16N2O4
SMILES:   OC(=O)C1(NC(=O)C(N)CO)CCCC1
InChI:   InChI=1/C9H16N2O4/c10-6(5-12)7(13)11-9(8(14)15)3-1-2-4-9/h6,12H,1-5,10H2,(H,11,13)(H,14,15)/t6-/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)=74.3901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.237 g/mol  logS: -0.20369  SlogP: -1.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154657  Sterimol/B1: 2.20614  Sterimol/B2: 2.38641  Sterimol/B3: 4.53287
  Sterimol/B4: 6.61127  Sterimol/L: 10.9016 
 
 Surface and Volume Properties
  Accessible surface: 406.001  Positive charged surface: 297.459  Negative charged surface: 108.542  Volume: 198.375
  Hydrophobic surface: 202.577  Hydrophilic surface: 203.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.