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


NCID-ZINC01712899

 MMsINC code: MMs02339602
Type: Neutral
Formula: C10H17NO4
SMILES:   OC(=O)C1(CCC(N)(C(O)=O)C1(C)C)C
InChI:   InChI=1/C10H17NO4/c1-8(2)9(3,6(12)13)4-5-10(8,11)7(14)15/h4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t9-,10-/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)=81.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.249 g/mol  logS: -0.38952  SlogP: 0.6794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.555578  Sterimol/B1: 2.50866  Sterimol/B2: 3.17739  Sterimol/B3: 4.96375
  Sterimol/B4: 5.44238  Sterimol/L: 10.1333 
 
 Surface and Volume Properties
  Accessible surface: 369.869  Positive charged surface: 241.692  Negative charged surface: 128.177  Volume: 199.75
  Hydrophobic surface: 151.512  Hydrophilic surface: 218.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02339603
NCID-ZINC01712899