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


NCID-ZINC05707065

 MMsINC code: MMs02487904
Type: Neutral
Formula: C12H17NO4
SMILES:   OC(C(O)C(=O)NCc1ccccc1)C(O)C
InChI:   InChI=1/C12H17NO4/c1-8(14)10(15)11(16)12(17)13-7-9-5-3-2-4-6-9/h2-6,8,10-11,14-16H,7H2,1H3,(H,13,17)/t8-,10+,11+/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)=58.0629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -1.2506  SlogP: -0.3282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101503  Sterimol/B1: 2.21171  Sterimol/B2: 3.23974  Sterimol/B3: 3.8648
  Sterimol/B4: 6.39389  Sterimol/L: 13.5755 
 
 Surface and Volume Properties
  Accessible surface: 471.229  Positive charged surface: 291.844  Negative charged surface: 179.385  Volume: 230.125
  Hydrophobic surface: 308.755  Hydrophilic surface: 162.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.