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


NCID-ZINC05368542

 MMsINC code: MMs02454882
Type: Neutral
Formula: C13H17NO4
SMILES:   O=C1N(C(CC)C(O)=O)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C13H17NO4/c1-2-8(13(17)18)14-11(15)9-6-3-4-7(5-6)10(9)12(14)16/h6-10H,2-5H2,1H3,(H,17,18)/t6-,7+,8-,9+,10+/m1/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)=101.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.22705  SlogP: 0.8807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156301  Sterimol/B1: 2.07164  Sterimol/B2: 3.72544  Sterimol/B3: 4.18891
  Sterimol/B4: 6.59466  Sterimol/L: 11.4841 
 
 Surface and Volume Properties
  Accessible surface: 430.693  Positive charged surface: 279.371  Negative charged surface: 151.322  Volume: 230.125
  Hydrophobic surface: 273.881  Hydrophilic surface: 156.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02454883
NCID-ZINC05368542