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


NCID-ZINC04721143

 MMsINC code: MMs02396920
Type: Neutral
Formula: C10H17NO4
SMILES:   OC(=O)CC1C(CCNC1C)CC(O)=O
InChI:   InChI=1/C10H17NO4/c1-6-8(5-10(14)15)7(2-3-11-6)4-9(12)13/h6-8,11H,2-5H2,1H3,(H,12,13)(H,14,15)/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)=25.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.249 g/mol  logS: 0.05652  SlogP: 0.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286429  Sterimol/B1: 2.53009  Sterimol/B2: 3.36023  Sterimol/B3: 4.45463
  Sterimol/B4: 7.08164  Sterimol/L: 10.5065 
 
 Surface and Volume Properties
  Accessible surface: 403.282  Positive charged surface: 270.552  Negative charged surface: 132.73  Volume: 200.625
  Hydrophobic surface: 182.713  Hydrophilic surface: 220.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02396921
NCID-ZINC04721143