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


NCID-ZINC01760948

 MMsINC code: MMs02367229
Type: Neutral
Formula: C10H16N2O4
SMILES:   OC1CC(N2CCC(=O)NC2=O)CC1CO
InChI:   InChI=1/C10H16N2O4/c13-5-6-3-7(4-8(6)14)12-2-1-9(15)11-10(12)16/h6-8,13-14H,1-5H2,(H,11,15,16)/t6-,7+,8+/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)=10.5345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.248 g/mol  logS: -0.14004  SlogP: -0.9399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140924  Sterimol/B1: 2.53948  Sterimol/B2: 3.04417  Sterimol/B3: 3.51115
  Sterimol/B4: 5.05286  Sterimol/L: 13.4351 
 
 Surface and Volume Properties
  Accessible surface: 420.18  Positive charged surface: 314.209  Negative charged surface: 105.971  Volume: 205.5
  Hydrophobic surface: 224.132  Hydrophilic surface: 196.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.